CID 169502093

Febuxostat metabolite m2-glucuronide

Structural Information

Molecular Formula
C22H24N2O10S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.11517 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.12245 203.5
[M+Na]+ 531.10439 209.1
[M+NH4]+ 526.14899 201.2
[M+K]+ 547.07833 207.2
[M-H]- 507.10789 195.6
[M+Na-2H]- 529.08984 200.4
[M]+ 508.11462 201.0
[M]- 508.11572 201.0
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.