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]+ 419.133646 193.0
[M+Na]+ 441.115588 195.7
[M-H]- 417.119094 197.7
[M+NH4]+ 436.160193 198.0
[M+K]+ 457.089528 195.6
[M+H-H2O]+ 401.123630 184.1
[M+HCOO]- 463.124571 203.9
[M+CH3COO]- 477.140221 218.4
[M+Na-2H]- 439.101036 189.9
[M]+ 418.12582142 192.7
[M]- 418.12691858 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.