Metabolite demethylmaprotiline

Name
demethylmaprotiline
Description
Not Available
Structure
Synonyms
Not Available
UNII
G1GL9J364N
CAS number
Not Available
Weight
Average: 263.3767
Monoisotopic: 263.167399677
Chemical Formula
C19H21N
InChI Key
IFHUOEQJTQWFGJ-UHFFFAOYSA-N
InChI
InChI=1S/C19H21N/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-4,6-9,14H,5,10-13,20H2
IUPAC Name
3-{tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl}propan-1-amine
SMILES
NCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-053r-9080000000-12ddba41c4c4cee9f454
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-86e46f56646e6bcee744
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-d4f711f6ce3b63572171
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-0090000000-35dcc98218911d1cf583
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-88a58036664b37b05f3e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0090000000-07792aa12ff13749a812
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-0090000000-843e790e07c17cf6c8b8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-168.7277806
predicted
DarkChem Lite v0.1.0
[M-H]-168.8919806
predicted
DarkChem Lite v0.1.0
[M-H]-163.74916
predicted
DeepCCS 1.0 (2019)
[M+H]+169.6371806
predicted
DarkChem Lite v0.1.0
[M+H]+169.4386806
predicted
DarkChem Lite v0.1.0
[M+H]+166.10718
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.9365806
predicted
DarkChem Lite v0.1.0
[M+Na]+169.2055806
predicted
DarkChem Lite v0.1.0
[M+Na]+172.20045
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060993
ChemSpider
106651
ChEBI
173873
ChEMBL
CHEMBL3618118
Predicted Properties
PropertyValueSource
Water Solubility8.76e-05 mg/mLALOGPS
logP4.87ALOGPS
logP3.94Chemaxon
logS-6.5ALOGPS
pKa (Strongest Basic)10.2Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity94.53 m3·mol-1Chemaxon
Polarizability31.4 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon