Metabolite Benzyl hydroxy desvenlafaxine

Name

Benzyl hydroxy desvenlafaxine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 279.38
Monoisotopic: 279.183443669

Chemical Formula

C₁₆H₂₅NO₃

InChI Key

YEFVKRBTEMHJDG-UHFFFAOYSA-N

InChI

InChI=1S/C16H25NO3/c1-17(2)11-13(16(20)8-4-3-5-9-16)12-6-7-14(18)15(19)10-12/h6-7,10,13,18-20H,3-5,8-9,11H2,1-2H3

IUPAC Name

4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]benzene-1,2-diol

SMILES

CN(C)CC(C1=CC(O)=C(O)C=C1)C1(O)CCCCC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-5090000000-9629ea30605acb7c41df
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-1013a8b2073f46202470
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0rrr-6980000000-85ecb4b9729db4d2c0ef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1490000000-da9d716b9af6c64d4930
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0adi-5940000000-37600be8a18e21336197
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kr-3960000000-eb6889000737e9a120b6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	166.81761	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.17561	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.26875	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties