Metabolite N-Desmethyl tapentadol

Name

N-Desmethyl tapentadol

Description

Not Available

Structure

Similar Structures

Synonyms

N-Desmethyltapentadol

UNII

246I1D7TDL

CAS number

Not Available

Weight

Average: 207.3119
Monoisotopic: 207.162314299

Chemical Formula

C₁₃H₂₁NO

InChI Key

PQQINTFVECNXLC-GXFFZTMASA-N

InChI

InChI=1S/C13H21NO/c1-4-13(10(2)9-14-3)11-6-5-7-12(15)8-11/h5-8,10,13-15H,4,9H2,1-3H3/t10-,13+/m0/s1

IUPAC Name

3-[(2R,3R)-2-methyl-1-(methylamino)pentan-3-yl]phenol

SMILES

CC[C@H]([C@@H](C)CNC)C1=CC(O)=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000f-6900000000-0af3df485ff0f1784f13
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fs-9520000000-d558bbd5c1ae7936715c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-1beef239c11de1710aef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00rx-9500000000-b5eb7d60d540b19d8525
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-1910000000-4c019f91aa7fe26016d7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aou-9600000000-96df7e32b87b7f6a07fa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1900000000-b36df69c7e1198a35ac9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.7524424	predicted	DarkChem Lite v0.1.0
[M-H]-	152.94783	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.6278424	predicted	DarkChem Lite v0.1.0
[M+H]+	155.30583	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.8895424	predicted	DarkChem Lite v0.1.0
[M+Na]+	161.39899	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties