PubChemLite - 4-hydroxy-5-(phenyl)-valeric acid-o-glucuronide (C17H22O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC(CCC(=O)OC2[C@H]([C@@H]([C@H]([C@@H](O2)C(=O)O)O)O)O)O

InChI

InChI=1S/C17H22O9/c18-10(8-9-4-2-1-3-5-9)6-7-11(19)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h1-5,10,12-15,17-18,20-22H,6-8H2,(H,23,24)/t10?,12-,13-,14+,15-,17?/m1/s1

InChIKey

IMTGYVWDOAJQQP-UFZVYEDBSA-N

Compound name

(2R,3R,4R,5S)-3,4,5-trihydroxy-6-(4-hydroxy-5-phenylpentanoyl)oxyoxane-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]+	371.13365	181.6
[M+Na]+	393.11559	183.8
[M-H]-	369.11909	181.5
[M+NH4]+	388.16019	188.3
[M+K]+	409.08953	183.4
[M+H-H2O]+	353.12363	174.2
[M+HCOO]-	415.12457	191.1
[M+CH3COO]-	429.14022	206.7
[M+Na-2H]-	391.10104	178.3
[M]+	370.12582	180.3
[M]-	370.12692	180.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.13365

181.6

[M+Na]+

393.11559

183.8

[M-H]-

369.11909

181.5

[M+NH4]+

388.16019

188.3

[M+K]+

409.08953

183.4

[M+H-H2O]+

353.12363

174.2

[M+HCOO]-

415.12457

191.1

[M+CH3COO]-

429.14022

206.7

[M+Na-2H]-

391.10104

178.3

[M]+

370.12582

180.3

[M]-

370.12692

180.3

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

4-hydroxy-5-(phenyl)-valeric acid-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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