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 193.0
[M+Na]+ 441.11559 195.7
[M-H]- 417.11909 197.7
[M+NH4]+ 436.16019 198.0
[M+K]+ 457.08953 195.6
[M+H-H2O]+ 401.12363 184.1
[M+HCOO]- 463.12457 203.9
[M+CH3COO]- 477.14022 218.4
[M+Na-2H]- 439.10104 189.9
[M]+ 418.12582 192.7
[M]- 418.12692 192.7
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.