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	174.5
[M+Na]+	379.06356	179.2
[M-H]-	355.06706	174.1
[M+NH4]+	374.10816	181.6
[M+K]+	395.03750	178.3
[M+H-H2O]+	339.07160	167.7
[M+HCOO]-	401.07254	184.4
[M+CH3COO]-	415.08819	202.3
[M+Na-2H]-	377.04901	171.8
[M]+	356.07379	173.0
[M]-	356.07489	173.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.08162

174.5

[M+Na]+

379.06356

179.2

[M-H]-

355.06706

174.1

[M+NH4]+

374.10816

181.6

[M+K]+

395.03750

178.3

[M+H-H2O]+

339.07160

167.7

[M+HCOO]-

401.07254

184.4

[M+CH3COO]-

415.08819

202.3

[M+Na-2H]-

377.04901

171.8

[M]+

356.07379

173.0

[M]-

356.07489

173.0

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