PubChemLite - Dihydrocaffeic acid 3-o-glucuronide (C15H18O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O

InChI

InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1

InChIKey

AELQNMHOLDHBFA-DKBOKBLXSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[5-(2-carboxyethyl)-2-hydroxyphenoxy]-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]+	359.09728	177.3
[M+Na]+	381.07922	183.9
[M+NH4]+	376.12382	178.6
[M+K]+	397.05316	185.0
[M-H]-	357.08272	175.3
[M+Na-2H]-	379.06467	175.3
[M]+	358.08945	176.8
[M]-	358.09055	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.09728

177.3

[M+Na]+

381.07922

183.9

[M+NH4]+

376.12382

178.6

[M+K]+

397.05316

185.0

[M-H]-

357.08272

175.3

[M+Na-2H]-

379.06467

175.3

[M]+

358.08945

176.8

[M]-

358.09055

176.8

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

Dihydrocaffeic acid 3-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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