PubChemLite - Rac n,n-didesmethyl-o-desmethyl venlafaxine glucuronide (C20H29NO8)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)(C(CN)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O

InChI

InChI=1S/C20H29NO8/c21-10-13(20(27)8-2-1-3-9-20)11-4-6-12(7-5-11)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h4-7,13-17,19,22-24,27H,1-3,8-10,21H2,(H,25,26)/t13?,14-,15-,16+,17-,19+/m0/s1

InChIKey

VNRFTNKWISCOMJ-KUIQUDTGSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	412.19661	195.0
[M+Na]+	434.17855	200.3
[M+NH4]+	429.22315	199.0
[M+K]+	450.15249	197.8
[M-H]-	410.18205	196.8
[M+Na-2H]-	432.16400	196.0
[M]+	411.18878	195.6
[M]-	411.18988	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.19661

195.0

[M+Na]+

434.17855

200.3

[M+NH4]+

429.22315

199.0

[M+K]+

450.15249

197.8

[M-H]-

410.18205

196.8

[M+Na-2H]-

432.16400

196.0

[M]+

411.18878

195.6

[M]-

411.18988

195.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Rac n,n-didesmethyl-o-desmethyl venlafaxine glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe