Metabolite Cyclohexane ring hydroxy desvenlafaxine

Name

Cyclohexane ring 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

ZCPNCESOXFGVLN-UHFFFAOYSA-N

InChI

InChI=1S/C16H25NO3/c1-17(2)11-15(12-3-5-13(18)6-4-12)16(20)9-7-14(19)8-10-16/h3-6,14-15,18-20H,7-11H2,1-2H3

IUPAC Name

1-[2-(dimethylamino)-1-(4-hydroxyphenyl)ethyl]cyclohexane-1,4-diol

SMILES

CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCC(O)CC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-4090000000-60754bc513df5b014137
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0290000000-663639ddf60a7c02a430
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9540000000-9117169894a476c89226
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00b9-2490000000-6aba8520a0bfa872cbbe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9550000000-58536a310858f425bfa3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-4790000000-d9b168dd9a3a4df7277a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	168.9153	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.2733	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.36646	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties