PubChemLite - Ketoprofen glucuronide (C22H22O9)

Structural Information

Molecular Formula

SMILES

CC(C1=CC(=CC=C1)C(=O)C2=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/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1

InChIKey

PBTXSZZKPHBHMA-LYFYOZKASA-N

Compound name

(2S,3S,4S,5R,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-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]+	431.13365	195.6
[M+Na]+	453.11559	197.8
[M-H]-	429.11909	200.2
[M+NH4]+	448.16019	199.9
[M+K]+	469.08953	197.7
[M+H-H2O]+	413.12363	186.9
[M+HCOO]-	475.12457	205.3
[M+CH3COO]-	489.14022	221.9
[M+Na-2H]-	451.10104	191.0
[M]+	430.12582	194.4
[M]-	430.12692	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.13365

195.6

[M+Na]+

453.11559

197.8

[M-H]-

429.11909

200.2

[M+NH4]+

448.16019

199.9

[M+K]+

469.08953

197.7

[M+H-H2O]+

413.12363

186.9

[M+HCOO]-

475.12457

205.3

[M+CH3COO]-

489.14022

221.9

[M+Na-2H]-

451.10104

191.0

[M]+

430.12582

194.4

[M]-

430.12692

194.4

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

Ketoprofen glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe