Cyanidin 3,7-di-o-beta-d-glucoside betaine (C27H30O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O

InChI

InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-30,32-38H,7-8H2/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1

InChIKey

VMQTXGMFZBVVQQ-ZOTFFYTFSA-N

Compound name

2-(3,4-dihydroxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-5-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]+	611.160676	235.3
[M+Na]+	633.142618	238.9
[M-H]-	609.146124	230.6
[M+NH4]+	628.187223	236.6
[M+K]+	649.116558	235.6
[M+H-H2O]+	593.150660	228.2
[M+HCOO]-	655.151601	238.5
[M+CH3COO]-	669.167251	242.6
[M+Na-2H]-	631.128066	258.3
[M]+	610.15285142	244.0
[M]-	610.15394858	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.160676

235.3

[M+Na]+

633.142618

238.9

[M-H]-

609.146124

230.6

[M+NH4]+

628.187223

236.6

[M+K]+

649.116558

235.6

[M+H-H2O]+

593.150660

228.2

[M+HCOO]-

655.151601

238.5

[M+CH3COO]-

669.167251

242.6

[M+Na-2H]-

631.128066

258.3

[M]+

610.15285142

244.0

[M]-

610.15394858

244.0

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

Cyanidin 3,7-di-o-beta-d-glucoside betaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe