PubChemLite - Malvidin-3-glucoside (C23H25O12)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

InChI

InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1

InChIKey

PXUQTDZNOHRWLI-OXUVVOBNSA-O

Compound name

(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	494.14188	216.5
[M+Na]+	516.12382	221.3
[M-H]-	492.12732	220.8
[M+NH4]+	511.16842	216.8
[M+K]+	532.09776	217.1
[M+H-H2O]+	476.13186	208.9
[M+HCOO]-	538.13280	222.5
[M+CH3COO]-	552.14845	225.8
[M+Na-2H]-	514.10927	217.5
[M]+	493.13405	220.0
[M]-	493.13515	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.14188

216.5

[M+Na]+

516.12382

221.3

[M-H]-

492.12732

220.8

[M+NH4]+

511.16842

216.8

[M+K]+

532.09776

217.1

[M+H-H2O]+

476.13186

208.9

[M+HCOO]-

538.13280

222.5

[M+CH3COO]-

552.14845

225.8

[M+Na-2H]-

514.10927

217.5

[M]+

493.13405

220.0

[M]-

493.13515

220.0

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

Malvidin-3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe