CID 131281

Ketoprofen glucuronide

Structural Information

Molecular Formula
C22H22O9
SMILES
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1
InChIKey
PBTXSZZKPHBHMA-LYFYOZKASA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

28
Patents

430.12637 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.13365 196.3
[M+Na]+ 453.11559 204.9
[M+NH4]+ 448.16019 198.4
[M+K]+ 469.08953 204.2
[M-H]- 429.11909 197.9
[M+Na-2H]- 451.10104 197.9
[M]+ 430.12582 197.3
[M]- 430.12692 197.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe