PubChemLite - Caffeoyl c1-glucuronide (C15H16O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H16O10/c16-7-3-1-6(5-8(7)17)2-4-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-17,19-21H,(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1

InChIKey

VMGJMCCDXJNCOK-ZYZFHZPYSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-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]+	357.08162	176.7
[M+Na]+	379.06356	183.4
[M+NH4]+	374.10816	177.7
[M+K]+	395.03750	184.4
[M-H]-	355.06706	174.4
[M+Na-2H]-	377.04901	174.5
[M]+	356.07379	176.1
[M]-	356.07489	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.08162

176.7

[M+Na]+

379.06356

183.4

[M+NH4]+

374.10816

177.7

[M+K]+

395.03750

184.4

[M-H]-

355.06706

174.4

[M+Na-2H]-

377.04901

174.5

[M]+

356.07379

176.1

[M]-

356.07489

176.1

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

Caffeoyl c1-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe