CID 169502154

Ethosuximide metabolite v-glucuronide

Structural Information

Molecular Formula
C13H19NO9
SMILES
CC1(CC(=O)NC1=O)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C13H19NO9/c1-13(4-5(15)14-12(13)21)2-3-22-11-8(18)6(16)7(17)9(23-11)10(19)20/h6-9,11,16-18H,2-4H2,1H3,(H,19,20)(H,14,15,21)/t6-,7-,8+,9-,11+,13?/m0/s1
InChIKey
UBLIWLUOIQLNEZ-GNYKANLNSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(3-methyl-2,5-dioxopyrrolidin-3-yl)ethoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

333.106 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11328 169.2
[M+Na]+ 356.09522 174.4
[M-H]- 332.09872 168.5
[M+NH4]+ 351.13982 180.4
[M+K]+ 372.06916 173.3
[M+H-H2O]+ 316.10326 164.7
[M+HCOO]- 378.10420 178.6
[M+CH3COO]- 392.11985 198.6
[M+Na-2H]- 354.08067 167.0
[M]+ 333.10545 167.0
[M]- 333.10655 167.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.