Febuxostat metabolite m1-glucuronide (C22H24N2O10S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)COC3C(C(C(C(O3)C(=O)O)O)O)O)C#N)C(=O)O

InChI

InChI=1S/C22H24N2O10S/c1-9(8-33-22-16(27)14(25)15(26)17(34-22)20(28)29)7-32-13-4-3-11(5-12(13)6-23)19-24-10(2)18(35-19)21(30)31/h3-5,9,14-17,22,25-27H,7-8H2,1-2H3,(H,28,29)(H,30,31)

InChIKey

VUDUTHVWQFPLRQ-UHFFFAOYSA-N

Compound name

2-[4-[3-(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	215.7
[M+Na]+	531.104388	220.7
[M-H]-	507.107894	217.4
[M+NH4]+	526.148993	217.5
[M+K]+	547.078328	219.3
[M+H-H2O]+	491.112430	202.4
[M+HCOO]-	553.113371	217.5
[M+CH3COO]-	567.129021	240.5
[M+Na-2H]-	529.089836	207.9
[M]+	508.11462142	214.5
[M]-	508.11571858	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.122446

215.7

[M+Na]+

531.104388

220.7

[M-H]-

507.107894

217.4

[M+NH4]+

526.148993

217.5

[M+K]+

547.078328

219.3

[M+H-H2O]+

491.112430

202.4

[M+HCOO]-

553.113371

217.5

[M+CH3COO]-

567.129021

240.5

[M+Na-2H]-

529.089836

207.9

[M]+

508.11462142

214.5

[M]-

508.11571858

214.5

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

Febuxostat metabolite m1-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe