PubChemLite - Caffeic acid 3-glucoside (C15H18O9)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

QOPSZFXPZWQLOG-VHCZEJTMSA-N

Compound name

(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic 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]+	343.10238	173.9
[M+Na]+	365.08432	178.8
[M-H]-	341.08782	173.4
[M+NH4]+	360.12892	181.8
[M+K]+	381.05826	177.0
[M+H-H2O]+	325.09236	167.1
[M+HCOO]-	387.09330	184.4
[M+CH3COO]-	401.10895	199.8
[M+Na-2H]-	363.06977	172.1
[M]+	342.09455	172.3
[M]-	342.09565	172.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.10238

173.9

[M+Na]+

365.08432

178.8

[M-H]-

341.08782

173.4

[M+NH4]+

360.12892

181.8

[M+K]+

381.05826

177.0

[M+H-H2O]+

325.09236

167.1

[M+HCOO]-

387.09330

184.4

[M+CH3COO]-

401.10895

199.8

[M+Na-2H]-

363.06977

172.1

[M]+

342.09455

172.3

[M]-

342.09565

172.3

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

Caffeic acid 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe