PubChemLite - 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]+	334.11328	169.0
[M+Na]+	356.09522	173.9
[M-H]-	332.09872	168.4
[M+NH4]+	351.13982	180.2
[M+K]+	372.06916	173.6
[M+H-H2O]+	316.10326	164.8
[M+HCOO]-	378.10420	177.4
[M+CH3COO]-	392.11985	199.7
[M+Na-2H]-	354.08067	165.7
[M]+	333.10545	166.2
[M]-	333.10655	166.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.11328

169.0

[M+Na]+

356.09522

173.9

[M-H]-

332.09872

168.4

[M+NH4]+

351.13982

180.2

[M+K]+

372.06916

173.6

[M+H-H2O]+

316.10326

164.8

[M+HCOO]-

378.10420

177.4

[M+CH3COO]-

392.11985

199.7

[M+Na-2H]-

354.08067

165.7

[M]+

333.10545

166.2

[M]-

333.10655

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