PubChemLite - Cyanidin 3-o-(6''-malonyl-arabinoside) (C23H21O13)

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](O4)COC(=O)CC(=O)O)O)O)O)O)O)O

InChI

InChI=1S/C23H20O13/c24-10-4-13(26)11-6-16(22(34-15(11)5-10)9-1-2-12(25)14(27)3-9)35-23-21(32)20(31)17(36-23)8-33-19(30)7-18(28)29/h1-6,17,20-21,23,31-32H,7-8H2,(H4-,24,25,26,27,28,29)/p+1/t17-,20-,21+,23+/m1/s1

InChIKey

VXFDROQYRNLBSO-CPDIYIAASA-O

Compound name

3-[[(2R,3S,4S,5R)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxyoxolan-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]+	506.10548	211.0
[M+Na]+	528.08742	220.8
[M+NH4]+	523.13202	212.1
[M+K]+	544.06136	224.6
[M-H]-	504.09092	213.8
[M+Na-2H]-	526.07287	209.5
[M]+	505.09765	212.8
[M]-	505.09875	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.10548

211.0

[M+Na]+

528.08742

220.8

[M+NH4]+

523.13202

212.1

[M+K]+

544.06136

224.6

[M-H]-

504.09092

213.8

[M+Na-2H]-

526.07287

209.5

[M]+

505.09765

212.8

[M]-

505.09875

212.8

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

Cyanidin 3-o-(6''-malonyl-arabinoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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