Metabolite N-Desmethyltramadol

Name

N-Desmethyltramadol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8M7YSN2KII

CAS number

Not Available

Weight

Average: 249.3486
Monoisotopic: 249.172878985

Chemical Formula

C₁₅H₂₃NO₂

InChI Key

VUMQHLSPUAFKKK-UHFFFAOYSA-N

InChI

InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3

IUPAC Name

1-(3-methoxyphenyl)-2-[(methylamino)methyl]cyclohexan-1-ol

SMILES

CNCC1CCCCC1(O)C1=CC(OC)=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9760000000-4fc0b93cc218a2595219
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-1290000000-cfa5ac65f61935421b10
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0190000000-d97fa945778e442a9980
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0190000000-df567c2adbe3c4b4893f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9710000000-9e271390e179855709f8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-009b-3900000000-c794252c9748c9a5a42b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9610000000-9ed11f0c98b68520c6cc

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	165.1375616	predicted	DarkChem Lite v0.1.0
[M-H]-	159.20381	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.2826616	predicted	DarkChem Lite v0.1.0
[M+H]+	161.56184	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.2072616	predicted	DarkChem Lite v0.1.0
[M+Na]+	168.39107	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties