CID 11742747

Fenoprofen glucuronide

Structural Information

Molecular Formula
C21H22O9
SMILES
CC(C1=CC(=CC=C1)OC2=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/C21H22O9/c1-11(12-6-5-9-14(10-12)28-13-7-3-2-4-8-13)20(27)30-21-17(24)15(22)16(23)18(29-21)19(25)26/h2-11,15-18,21-24H,1H3,(H,25,26)/t11?,15-,16-,17+,18-,21-/m0/s1
InChIKey
KXAAUVHIGIFUSM-RVLIQFCMSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(3-phenoxyphenyl)propanoyloxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.12637 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 194.3
[M+Na]+ 441.11559 203.5
[M+NH4]+ 436.16019 197.0
[M+K]+ 457.08953 202.2
[M-H]- 417.11909 196.4
[M+Na-2H]- 439.10104 196.5
[M]+ 418.12582 195.6
[M]- 418.12692 195.6
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.