Metabolite 5-Methoxytryptamine

Name
5-Methoxytryptamine
Description
Not Available
Structure
Synonyms
Not Available
UNII
3VMW6141KC
CAS number
Not Available
Weight
Average: 190.2417
Monoisotopic: 190.11061308
Chemical Formula
C11H14N2O
InChI Key
JTEJPPKMYBDEMY-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
IUPAC Name
2-(5-methoxy-1H-indol-3-yl)ethan-1-amine
SMILES
COC1=CC2=C(NC=C2CCN)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0ue9-1960000000-9d22140ff2b48f31db09
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-00dr-3900000000-b121de7d00a382123401
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-6900000000-c9d325a89238b38270a6
GC-MS Spectrum - GC-MSGC-MSsplash10-0ue9-1960000000-9d22140ff2b48f31db09
GC-MS Spectrum - GC-MSGC-MSsplash10-00dr-3900000000-b121de7d00a382123401
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00dr-2900000000-a5fe7e3acae8eed474de
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-2900000000-2b80fe48b74acca6bebf
MS/MS Spectrum - Quattro_QQQ 10V, NegativeLC-MS/MSsplash10-00dr-0900000000-ac5e7141a1f9a408fc34
MS/MS Spectrum - Quattro_QQQ 25V, NegativeLC-MS/MSsplash10-0006-0900000000-6e5b3b429a1bb70ffaf4
MS/MS Spectrum - Quattro_QQQ 40V, NegativeLC-MS/MSsplash10-0006-0900000000-e60ae04a11b9e498a966
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-000i-0900000000-54e5a7201f25456dcad8
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-00di-1900000000-293475115ff46b97099a
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-0006-1900000000-66f8cb9c260ecf410ce1
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-0006-1900000000-a14a529194c5227e34f8
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-002f-0900000000-ad73b33b853950cd5689
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-00di-0900000000-c4f465460bde21d469be
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-00di-0900000000-f1d40ff7aa6c88ecdfd5
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-05fr-0900000000-22d3b9e8cbdb136bcb64
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-001i-0900000000-74e1867f5b88bc53f677
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-001i-0900000000-438c89f58ad3c0098959
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-000i-0900000000-54e5a7201f25456dcad8
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00di-1900000000-adf7f816d92642625bdd
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0006-1900000000-66f8cb9c260ecf410ce1
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0006-1900000000-a14a529194c5227e34f8
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-002f-0900000000-ad73b33b853950cd5689
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-00di-0900000000-485d7582e65bfa3e31f1
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-00di-0900000000-db26f9e0d37f5c251c53
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-00di-0900000000-eaf537b355550eb27e55
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-00di-0900000000-478e855c47b694b99c9c
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-0900000000-c4f465460bde21d469be
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-0900000000-f1d40ff7aa6c88ecdfd5
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-05fr-0900000000-22d3b9e8cbdb136bcb64
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-001i-0900000000-7c7e9b21613e34ccfce1
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-001i-0900000000-681db2dba8d9bd408a39
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00di-0900000000-591566701a6447a77840
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00di-0900000000-08dca214eb063515a1bb
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00di-0900000000-5c897db0ab1a0aa1b055
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00di-0900000000-25803093ed055781b961
MS/MS Spectrum - , positiveLC-MS/MSsplash10-00di-0900000000-da6a2f3d9214c30174e6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-6890a47d966d16361373
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0900000000-ff197f564f8089314063
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-0900000000-b73c6a1b33650079f818
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-5366df63bd23958ecb79
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0900000000-3c11b07f4d01eb9158c5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-0900000000-c8716d11064afe37f15b
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-150.8927502
predicted
DarkChem Lite v0.1.0
[M-H]-150.2156502
predicted
DarkChem Lite v0.1.0
[M-H]-150.6619502
predicted
DarkChem Lite v0.1.0
[M-H]-150.3144502
predicted
DarkChem Lite v0.1.0
[M-H]-138.2011
predicted
DeepCCS 1.0 (2019)
[M+H]+151.5854502
predicted
DarkChem Lite v0.1.0
[M+H]+151.4249502
predicted
DarkChem Lite v0.1.0
[M+H]+151.4004502
predicted
DarkChem Lite v0.1.0
[M+H]+151.6783502
predicted
DarkChem Lite v0.1.0
[M+H]+141.01286
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.1682502
predicted
DarkChem Lite v0.1.0
[M+Na]+150.5281502
predicted
DarkChem Lite v0.1.0
[M+Na]+151.1573502
predicted
DarkChem Lite v0.1.0
[M+Na]+150.6629502
predicted
DarkChem Lite v0.1.0
[M+Na]+149.48912
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0004095
KEGG Compound
C05659
ChemSpider
1767
BindingDB
82087
ChEBI
2089
ChEMBL
CHEMBL8165
ZINC
ZINC000000057163
PDBe Ligand
F5U
Wikipedia
5-Methoxytryptamine
Predicted Properties
PropertyValueSource
Water Solubility0.793 mg/mLALOGPS
logP1.41ALOGPS
logP1.33Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)17.45Chemaxon
pKa (Strongest Basic)9.76Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area51.04 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity56.84 m3·mol-1Chemaxon
Polarizability21.32 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon