4'-hydroxyfenoprofen glucuronide (C21H22O10)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	435.128576	195.0
[M+Na]+	457.110518	197.6
[M-H]-	433.114024	198.7
[M+NH4]+	452.155123	198.7
[M+K]+	473.084458	198.0
[M+H-H2O]+	417.118560	186.2
[M+HCOO]-	479.119501	204.5
[M+CH3COO]-	493.135151	221.3
[M+Na-2H]-	455.095966	191.2
[M]+	434.12075142	195.0
[M]-	434.12184858	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.128576

195.0

[M+Na]+

457.110518

197.6

[M-H]-

433.114024

198.7

[M+NH4]+

452.155123

198.7

[M+K]+

473.084458

198.0

[M+H-H2O]+

417.118560

186.2

[M+HCOO]-

479.119501

204.5

[M+CH3COO]-

493.135151

221.3

[M+Na-2H]-

455.095966

191.2

[M]+

434.12075142

195.0

[M]-

434.12184858

195.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4'-hydroxyfenoprofen glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe