CID 71316713

Febuxostat acyl glucuronide

Structural Information

Molecular Formula
C22H24N2O9S
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

492.12024 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.12752 214.1
[M+Na]+ 515.10946 220.2
[M-H]- 491.11296 217.1
[M+NH4]+ 510.15406 217.3
[M+K]+ 531.08340 218.3
[M+H-H2O]+ 475.11750 200.8
[M+HCOO]- 537.11844 217.1
[M+CH3COO]- 551.13409 239.4
[M+Na-2H]- 513.09491 206.1
[M]+ 492.11969 213.1
[M]- 492.12079 213.1
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.