Febuxostat acyl glucuronide (C22H24N2O9S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C22H24N2O9S/c1-9(2)8-31-13-5-4-11(6-12(13)7-23)19-24-10(3)18(34-19)21(30)33-22-16(27)14(25)15(26)17(32-22)20(28)29/h4-6,9,14-17,22,25-27H,8H2,1-3H3,(H,28,29)/t14-,15-,16+,17-,22-/m0/s1

InChIKey

ZRXRMGPMLDOOKN-FVMGUFKOSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxy-3,4,5-trihydroxyoxane-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]+	493.127516	214.1
[M+Na]+	515.109458	220.2
[M-H]-	491.112964	217.1
[M+NH4]+	510.154063	217.3
[M+K]+	531.083398	218.3
[M+H-H2O]+	475.117500	200.8
[M+HCOO]-	537.118441	217.1
[M+CH3COO]-	551.134091	239.4
[M+Na-2H]-	513.094906	206.1
[M]+	492.11969142	213.1
[M]-	492.12078858	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.127516

214.1

[M+Na]+

515.109458

220.2

[M-H]-

491.112964

217.1

[M+NH4]+

510.154063

217.3

[M+K]+

531.083398

218.3

[M+H-H2O]+

475.117500

200.8

[M+HCOO]-

537.118441

217.1

[M+CH3COO]-

551.134091

239.4

[M+Na-2H]-

513.094906

206.1

[M]+

492.11969142

213.1

[M]-

492.12078858

213.1

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

Febuxostat acyl glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe