CID 131769945

4'-hydroxyfenoprofen glucuronide

Structural Information

Molecular Formula
C21H22O10
SMILES
CC(C1=CC(=CC=C1)OC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)C(=O)O)O)C(=O)O
InChI
InChI=1S/C21H22O10/c1-10(19(24)25)11-3-2-4-14(9-11)29-12-5-7-13(8-6-12)30-17-15(22)18(20(26)27)31-21(28)16(17)23/h2-10,15-18,21-23,28H,1H3,(H,24,25)(H,26,27)/t10?,15-,16+,17-,18-,21?/m0/s1
InChIKey
FPPVBAMKHUAIOP-OYQCQVHHSA-N
Compound name
(2S,3S,4S,5R)-4-[4-[3-(1-carboxyethyl)phenoxy]phenoxy]-3,5,6-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1213 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12858 195.0
[M+Na]+ 457.11052 197.6
[M-H]- 433.11402 198.7
[M+NH4]+ 452.15512 198.7
[M+K]+ 473.08446 198.0
[M+H-H2O]+ 417.11856 186.2
[M+HCOO]- 479.11950 204.5
[M+CH3COO]- 493.13515 221.3
[M+Na-2H]- 455.09597 191.2
[M]+ 434.12075 195.0
[M]- 434.12185 195.0
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

No patent data available for this compound.