Febuxostat metabolite m2-glucuronide (C22H24N2O10S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)(C)OC3C(C(C(C(O3)C(=O)O)O)O)O)C#N)C(=O)O

InChI

InChI=1S/C22H24N2O10S/c1-9-17(20(30)31)35-18(24-9)10-4-5-12(11(6-10)7-23)32-8-22(2,3)34-21-15(27)13(25)14(26)16(33-21)19(28)29/h4-6,13-16,21,25-27H,8H2,1-3H3,(H,28,29)(H,30,31)

InChIKey

QVVGNUKUPWMRFF-UHFFFAOYSA-N

Compound name

2-[4-[2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-2-methylpropoxy]-3-cyanophenyl]-4-methyl-1,3-thiazole-5-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]+	509.122446	218.1
[M+Na]+	531.104388	223.3
[M-H]-	507.107894	219.9
[M+NH4]+	526.148993	219.9
[M+K]+	547.078328	222.3
[M+H-H2O]+	491.112430	205.3
[M+HCOO]-	553.113371	219.4
[M+CH3COO]-	567.129021	240.1
[M+Na-2H]-	529.089836	212.4
[M]+	508.11462142	216.8
[M]-	508.11571858	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.122446

218.1

[M+Na]+

531.104388

223.3

[M-H]-

507.107894

219.9

[M+NH4]+

526.148993

219.9

[M+K]+

547.078328

222.3

[M+H-H2O]+

491.112430

205.3

[M+HCOO]-

553.113371

219.4

[M+CH3COO]-

567.129021

240.1

[M+Na-2H]-

529.089836

212.4

[M]+

508.11462142

216.8

[M]-

508.11571858

216.8

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

Febuxostat metabolite m2-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe