Metabolite N,O-didesmethyltramadol

Name
N,O-didesmethyltramadol
Description
Not Available
Structure
Synonyms
Not Available
UNII
F6F6QC876T
CAS number
Not Available
Weight
Average: 235.322
Monoisotopic: 235.157228921
Chemical Formula
C14H21NO2
InChI Key
CJXNQQLTDXASSR-OCCSQVGLSA-N
InChI
InChI=1S/C14H21NO2/c1-15-10-12-5-2-3-8-14(12,17)11-6-4-7-13(16)9-11/h4,6-7,9,12,15-17H,2-3,5,8,10H2,1H3/t12-,14+/m1/s1
IUPAC Name
3-[(1R,2R)-1-hydroxy-2-[(methylamino)methyl]cyclohexyl]phenol
SMILES
CNC[C@H]1CCCC[C@]1(O)C1=CC(O)=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9730000000-1723c89493b2caae724f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1490000000-51adfeaeff393ade07b3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0390000000-8c8aaf5134cc595376ec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0390000000-8b2e6aeb96f7919394b6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9410000000-956af6f4fef1b9e9319d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-6910000000-f4a804a55780881a4317
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-4bd0497c995339ca65f7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.5134134
predicted
DarkChem Lite v0.1.0
[M-H]-155.52235
predicted
DeepCCS 1.0 (2019)
[M+H]+162.9988134
predicted
DarkChem Lite v0.1.0
[M+H]+157.88036
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.7088134
predicted
DarkChem Lite v0.1.0
[M+Na]+163.9735
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060851
ChemSpider
7991856
ChEBI
173687
ZINC
ZINC000002525891
Predicted Properties
PropertyValueSource
Water Solubility0.884 mg/mLALOGPS
logP1.71ALOGPS
logP1.03Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.22Chemaxon
pKa (Strongest Basic)10.02Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area52.49 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity68.49 m3·mol-1Chemaxon
Polarizability26.73 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon