Ethosuximide metabolite iv-glucuronide (C13H19NO9)

Structural Information

Molecular Formula

SMILES

CCC1(C(C(=O)NC1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C

InChI

InChI=1S/C13H19NO9/c1-3-13(2)8(9(18)14-12(13)21)23-11-6(17)4(15)5(16)7(22-11)10(19)20/h4-8,11,15-17H,3H2,1-2H3,(H,19,20)(H,14,18,21)/t4-,5-,6+,7-,8?,11-,13?/m0/s1

InChIKey

KRVDQXGQTRBDLF-NTSGZRNSSA-N

Compound name

(2S,3S,4S,5R,6R)-6-(4-ethyl-4-methyl-2,5-dioxopyrrolidin-3-yl)oxy-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]+	334.113276	168.8
[M+Na]+	356.095218	174.9
[M-H]-	332.098724	168.5
[M+NH4]+	351.139823	180.4
[M+K]+	372.069158	173.9
[M+H-H2O]+	316.103260	164.7
[M+HCOO]-	378.104201	178.1
[M+CH3COO]-	392.119851	200.1
[M+Na-2H]-	354.080666	166.1
[M]+	333.10545142	167.0
[M]-	333.10654858	167.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.113276

168.8

[M+Na]+

356.095218

174.9

[M-H]-

332.098724

168.5

[M+NH4]+

351.139823

180.4

[M+K]+

372.069158

173.9

[M+H-H2O]+

316.103260

164.7

[M+HCOO]-

378.104201

178.1

[M+CH3COO]-

392.119851

200.1

[M+Na-2H]-

354.080666

166.1

[M]+

333.10545142

167.0

[M]-

333.10654858

167.0

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

Ethosuximide metabolite iv-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe