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
2
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 218.1
[M+Na]+ 531.10439 223.3
[M-H]- 507.10789 219.9
[M+NH4]+ 526.14899 219.9
[M+K]+ 547.07833 222.3
[M+H-H2O]+ 491.11243 205.3
[M+HCOO]- 553.11337 219.4
[M+CH3COO]- 567.12902 240.1
[M+Na-2H]- 529.08984 212.4
[M]+ 508.11462 216.8
[M]- 508.11572 216.8
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.