PubChemLite - Rac o-desmethyl venlafaxine b-d-glucuronide (C22H33NO8)

Structural Information

Molecular Formula

SMILES

CN(C)CC(C1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)C3(CCCCC3)O

InChI

InChI=1S/C22H33NO8/c1-23(2)12-15(22(29)10-4-3-5-11-22)13-6-8-14(9-7-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h6-9,15-19,21,24-26,29H,3-5,10-12H2,1-2H3,(H,27,28)

InChIKey

GRDOISGIGBUYGA-UHFFFAOYSA-N

Compound name

6-[4-[2-(dimethylamino)-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]+	440.22788	202.5
[M+Na]+	462.20982	202.0
[M-H]-	438.21332	205.8
[M+NH4]+	457.25442	208.4
[M+K]+	478.18376	202.6
[M+H-H2O]+	422.21786	194.8
[M+HCOO]-	484.21880	209.4
[M+CH3COO]-	498.23445	226.6
[M+Na-2H]-	460.19527	198.3
[M]+	439.22005	197.7
[M]-	439.22115	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.22788

202.5

[M+Na]+

462.20982

202.0

[M-H]-

438.21332

205.8

[M+NH4]+

457.25442

208.4

[M+K]+

478.18376

202.6

[M+H-H2O]+

422.21786

194.8

[M+HCOO]-

484.21880

209.4

[M+CH3COO]-

498.23445

226.6

[M+Na-2H]-

460.19527

198.3

[M]+

439.22005

197.7

[M]-

439.22115

197.7

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

Rac o-desmethyl venlafaxine b-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe