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

14
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 195.6
[M+Na]+ 453.11559 197.8
[M-H]- 429.11909 200.2
[M+NH4]+ 448.16019 199.9
[M+K]+ 469.08953 197.7
[M+H-H2O]+ 413.12363 186.9
[M+HCOO]- 475.12457 205.3
[M+CH3COO]- 489.14022 221.9
[M+Na-2H]- 451.10104 191.0
[M]+ 430.12582 194.4
[M]- 430.12692 194.4
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.