PubChemLite - 1-caffeoyl-beta-d-glucose (C15H18O9)

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)CO)O)O)O)O)O

InChI

InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1

InChIKey

WQSDYZZEIBAPIN-VBQORRLJSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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]+	343.10238	175.7
[M+Na]+	365.08432	183.2
[M+NH4]+	360.12892	177.8
[M+K]+	381.05826	182.9
[M-H]-	341.08782	174.4
[M+Na-2H]-	363.06977	174.4
[M]+	342.09455	175.7
[M]-	342.09565	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.10238

175.7

[M+Na]+

365.08432

183.2

[M+NH4]+

360.12892

177.8

[M+K]+

381.05826

182.9

[M-H]-

341.08782

174.4

[M+Na-2H]-

363.06977

174.4

[M]+

342.09455

175.7

[M]-

342.09565

175.7

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

1-caffeoyl-beta-d-glucose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe