N,o-didesmethylvenlafaxine-glucuronide (C21H31NO8)

Structural Information

Molecular Formula

SMILES

CNCC(C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3(CCCCC3)O

InChI

InChI=1S/C21H31NO8/c1-22-11-14(21(28)9-3-2-4-10-21)12-5-7-13(8-6-12)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h5-8,14-18,20,22-25,28H,2-4,9-11H2,1H3,(H,26,27)/t14?,15-,16-,17+,18-,20+/m0/s1

InChIKey

UDNAJOOLWIWCAW-SQBZNDFJSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-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]+	426.212236	198.9
[M+Na]+	448.194178	198.7
[M-H]-	424.197684	201.0
[M+NH4]+	443.238783	204.8
[M+K]+	464.168118	198.0
[M+H-H2O]+	408.202220	191.2
[M+HCOO]-	470.203161	205.5
[M+CH3COO]-	484.218811	220.8
[M+Na-2H]-	446.179626	195.8
[M]+	425.20441142	192.6
[M]-	425.20550858	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.212236

198.9

[M+Na]+

448.194178

198.7

[M-H]-

424.197684

201.0

[M+NH4]+

443.238783

204.8

[M+K]+

464.168118

198.0

[M+H-H2O]+

408.202220

191.2

[M+HCOO]-

470.203161

205.5

[M+CH3COO]-

484.218811

220.8

[M+Na-2H]-

446.179626

195.8

[M]+

425.20441142

192.6

[M]-

425.20550858

192.6

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

N,o-didesmethylvenlafaxine-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe