PubChemLite - Cyanidin 3-(3''-malonyl-glucoside) (C24H23O14)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)OC(=O)CC(=O)O)O)O)O)O)O

InChI

InChI=1S/C24H22O14/c25-8-17-20(33)23(38-19(32)7-18(30)31)21(34)24(37-17)36-16-6-11-13(28)4-10(26)5-15(11)35-22(16)9-1-2-12(27)14(29)3-9/h1-6,17,20-21,23-25,33-34H,7-8H2,(H4-,26,27,28,29,30,31)/p+1

InChIKey

AWPCCUSBXWEBBS-UHFFFAOYSA-O

Compound name

3-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic 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]+	536.11604	221.8
[M+Na]+	558.09798	227.6
[M-H]-	534.10148	218.5
[M+NH4]+	553.14258	224.7
[M+K]+	574.07192	221.5
[M+H-H2O]+	518.10602	212.3
[M+HCOO]-	580.10696	226.9
[M+CH3COO]-	594.12261	231.5
[M+Na-2H]-	556.08343	245.3
[M]+	535.10821	245.7
[M]-	535.10931	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.11604

221.8

[M+Na]+

558.09798

227.6

[M-H]-

534.10148

218.5

[M+NH4]+

553.14258

224.7

[M+K]+

574.07192

221.5

[M+H-H2O]+

518.10602

212.3

[M+HCOO]-

580.10696

226.9

[M+CH3COO]-

594.12261

231.5

[M+Na-2H]-

556.08343

245.3

[M]+

535.10821

245.7

[M]-

535.10931

245.7

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

Cyanidin 3-(3''-malonyl-glucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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