PubChemLite - Cyanidin 3-o-(2''-o-galloyl-beta-d-galactopyranoside) (C28H25O15)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O

InChI

InChI=1S/C28H24O15/c29-9-21-23(37)24(38)26(43-27(39)11-4-17(34)22(36)18(35)5-11)28(42-21)41-20-8-13-15(32)6-12(30)7-19(13)40-25(20)10-1-2-14(31)16(33)3-10/h1-8,21,23-24,26,28-29,37-38H,9H2,(H6-,30,31,32,33,34,35,36,39)/p+1/t21-,23+,24+,26-,28-/m1/s1

InChIKey

WUJWGTHCPFBYPP-WZGYZDFVSA-O

Compound name

[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

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]+	602.12658	231.2
[M+Na]+	624.10852	239.1
[M-H]-	600.11202	228.7
[M+NH4]+	619.15312	235.1
[M+K]+	640.08246	232.4
[M+H-H2O]+	584.11656	222.2
[M+HCOO]-	646.11750	237.0
[M+CH3COO]-	660.13315	241.1
[M+Na-2H]-	622.09397	255.7
[M]+	601.11875	258.2
[M]-	601.11985	258.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.12658

231.2

[M+Na]+

624.10852

239.1

[M-H]-

600.11202

228.7

[M+NH4]+

619.15312

235.1

[M+K]+

640.08246

232.4

[M+H-H2O]+

584.11656

222.2

[M+HCOO]-

646.11750

237.0

[M+CH3COO]-

660.13315

241.1

[M+Na-2H]-

622.09397

255.7

[M]+

601.11875

258.2

[M]-

601.11985

258.2

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

Cyanidin 3-o-(2''-o-galloyl-beta-d-galactopyranoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe