PubChemLite - Cyanidin 3-malonylglucoside (C24H23O14)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

ROQLTZUOXIQBDO-UHFFFAOYSA-O

Compound name

3-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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	217.9
[M+Na]+	558.09798	217.3
[M+NH4]+	553.14258	216.2
[M+K]+	574.07192	221.2
[M-H]-	534.10148	209.6
[M+Na-2H]-	556.08343	234.3
[M]+	535.10821	214.0
[M]-	535.10931	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.11604

217.9

[M+Na]+

558.09798

217.3

[M+NH4]+

553.14258

216.2

[M+K]+

574.07192

221.2

[M-H]-

534.10148

209.6

[M+Na-2H]-

556.08343

234.3

[M]+

535.10821

214.0

[M]-

535.10931

214.0

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

Cyanidin 3-malonylglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe