Metabolite N,N-didesmethyltramadol

Name
N,N-didesmethyltramadol
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 233.3492
Monoisotopic: 233.177964363
Chemical Formula
C15H23NO
InChI Key
ZEXALIOABWHLJM-UKRRQHHQSA-N
InChI
InChI=1S/C15H23NO/c1-15(9-4-3-6-13(15)11-16)12-7-5-8-14(10-12)17-2/h5,7-8,10,13H,3-4,6,9,11,16H2,1-2H3/t13-,15-/m1/s1
IUPAC Name
1-[(1S,2S)-2-(3-methoxyphenyl)-2-methylcyclohexyl]methanamine
SMILES
COC1=CC=CC(=C1)[C@@]1(C)CCCC[C@@H]1CN
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-4930000000-8fbbd5db4c1e475b6ecd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9400000000-ec66145e8a9f68a4fbc1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-1d41d0cbb47557a90890
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-8900000000-83960c07119f42a96cda
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-361a9c8bd064ca4408c6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00yi-1940000000-4367ed58f097be5033c7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000b-5900000000-0984982ebd086f45eb9e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.3091463
predicted
DarkChem Lite v0.1.0
[M-H]-158.99419
predicted
DeepCCS 1.0 (2019)
[M+H]+162.9931463
predicted
DarkChem Lite v0.1.0
[M+H]+161.35219
predicted
DeepCCS 1.0 (2019)
[M+Na]+163.0500463
predicted
DarkChem Lite v0.1.0
[M+Na]+167.44533
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060849
ChemSpider
30778598
ZINC
ZINC000095618727
Predicted Properties
PropertyValueSource
Water Solubility0.00243 mg/mLALOGPS
logP3.93ALOGPS
logP3.05Chemaxon
logS-5ALOGPS
pKa (Strongest Basic)10.04Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area35.25 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity71.25 m3·mol-1Chemaxon
Polarizability27.72 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon