Metabolite desglymidodrine

Name
desglymidodrine
Description
Not Available
Structure
Synonyms
Not Available
UNII
S57K35I2FV
CAS number
Not Available
Weight
Average: 197.231
Monoisotopic: 197.105193351
Chemical Formula
C10H15NO3
InChI Key
VFRCNXKYZVQYLX-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3
IUPAC Name
2-amino-1-(2,5-dimethoxyphenyl)ethan-1-ol
SMILES
COC1=CC(C(O)CN)=C(OC)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9600000000-0e88f44155936c03424c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qc-2900000000-faa8a40212f81b14b7d4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-0900000000-8505f98044f8ceae01f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-1900000000-526089b24921bbde3a2e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-1900000000-a0163c9a93b14bcd33b5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pbc-5900000000-36842f184dd84ab30502
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-8900000000-4d8bed5ae301eb023f54
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-152.2994202
predicted
DarkChem Lite v0.1.0
[M-H]-140.1805
predicted
DeepCCS 1.0 (2019)
[M+H]+152.4602202
predicted
DarkChem Lite v0.1.0
[M+H]+142.95236
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.2023202
predicted
DarkChem Lite v0.1.0
[M+Na]+151.76433
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060558
ChemSpider
39427
BindingDB
50118702
ChEBI
73248
ChEMBL
CHEMBL1076
Predicted Properties
PropertyValueSource
Water Solubility10.9 mg/mLALOGPS
logP-0.01ALOGPS
logP0.15Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)13.82Chemaxon
pKa (Strongest Basic)9.04Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area64.71 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity53.42 m3·mol-1Chemaxon
Polarizability20.71 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon