Ethosuximide metabolite ii-glucuronide (C13H19NO9)

Structural Information

Molecular Formula

SMILES

CC(C1(CC(=O)NC1=O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

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

InChIKey

HLIMCSZHBGEREB-ZBUBTJQASA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-(3-methyl-2,5-dioxopyrrolidin-3-yl)ethoxy]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]+	334.113276	169.0
[M+Na]+	356.095218	173.9
[M-H]-	332.098724	168.4
[M+NH4]+	351.139823	180.2
[M+K]+	372.069158	173.6
[M+H-H2O]+	316.103260	164.8
[M+HCOO]-	378.104201	177.4
[M+CH3COO]-	392.119851	199.7
[M+Na-2H]-	354.080666	165.7
[M]+	333.10545142	166.2
[M]-	333.10654858	166.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.113276

169.0

[M+Na]+

356.095218

173.9

[M-H]-

332.098724

168.4

[M+NH4]+

351.139823

180.2

[M+K]+

372.069158

173.6

[M+H-H2O]+

316.103260

164.8

[M+HCOO]-

378.104201

177.4

[M+CH3COO]-

392.119851

199.7

[M+Na-2H]-

354.080666

165.7

[M]+

333.10545142

166.2

[M]-

333.10654858

166.2

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

Ethosuximide metabolite ii-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe