Cyanidin 3-o-beta-d-galactoside betaine (C21H20O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O

InChI

InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,24-29H,7H2/t16-,17+,18+,19-,21-/m1/s1

InChIKey

KKJMOABHCCNIEF-WVXKDWSHSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one

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]+	449.107836	201.2
[M+Na]+	471.089778	207.8
[M-H]-	447.093284	205.5
[M+NH4]+	466.134383	203.7
[M+K]+	487.063718	207.7
[M+H-H2O]+	431.097820	191.9
[M+HCOO]-	493.098761	208.7
[M+CH3COO]-	507.114411	223.6
[M+Na-2H]-	469.075226	200.8
[M]+	448.10001142	203.1
[M]-	448.10110858	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.107836

201.2

[M+Na]+

471.089778

207.8

[M-H]-

447.093284

205.5

[M+NH4]+

466.134383

203.7

[M+K]+

487.063718

207.7

[M+H-H2O]+

431.097820

191.9

[M+HCOO]-

493.098761

208.7

[M+CH3COO]-

507.114411

223.6

[M+Na-2H]-

469.075226

200.8

[M]+

448.10001142

203.1

[M]-

448.10110858

203.1

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

Cyanidin 3-o-beta-d-galactoside betaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe