Metabolite O-Desmethyltramadol

Name

O-Desmethyltramadol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2WA8F50C3F

CAS number

Not Available

Weight

Average: 249.3486
Monoisotopic: 249.172878985

Chemical Formula

C₁₅H₂₃NO₂

InChI Key

UWJUQVWARXYRCG-UHFFFAOYSA-N

InChI

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

IUPAC Name

3-{2-[(dimethylamino)methyl]-1-hydroxycyclohexyl}phenol

SMILES

CN(C)CC1CCCCC1(O)C1=CC(O)=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9450000000-ddc312060c61cf8d77c2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-2390000000-e2018212b5d8a5094e5f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-9cbcd1b3f94282da004d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9200000000-8d3ef0385ccc801e12ea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0290000000-9cad90e36d4f6bb2b18e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-2697d417947596b6fcfb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-3910000000-fd440ca1c37015b7842c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	168.7576616	predicted	DarkChem Lite v0.1.0
[M-H]-	158.60847	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.0824616	predicted	DarkChem Lite v0.1.0
[M+H]+	160.96648	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.2883616	predicted	DarkChem Lite v0.1.0
[M+Na]+	167.05962	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties