CID 169502191

Febuxostat metabolite m1-glucuronide

Structural Information

Molecular Formula
C22H24N2O10S
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

508.11517 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.12245 215.7
[M+Na]+ 531.10439 220.7
[M-H]- 507.10789 217.4
[M+NH4]+ 526.14899 217.5
[M+K]+ 547.07833 219.3
[M+H-H2O]+ 491.11243 202.4
[M+HCOO]- 553.11337 217.5
[M+CH3COO]- 567.12902 240.5
[M+Na-2H]- 529.08984 207.9
[M]+ 508.11462 214.5
[M]- 508.11572 214.5
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.