PubChemLite - Pelargonidin-3-o-beta-d-glucoside (C21H20O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=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

InChI

InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-23,25-28H,8H2/t16-,17-,18+,19-,21-/m1/s1

InChIKey

LOPAXYRUFHKGFO-GQUPQBGVSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,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]+	433.11293	197.8
[M+Na]+	455.09487	204.5
[M-H]-	431.09837	203.2
[M+NH4]+	450.13947	201.6
[M+K]+	471.06881	204.0
[M+H-H2O]+	415.10291	188.5
[M+HCOO]-	477.10385	206.9
[M+CH3COO]-	491.11950	220.8
[M+Na-2H]-	453.08032	198.3
[M]+	432.10510	199.5
[M]-	432.10620	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.11293

197.8

[M+Na]+

455.09487

204.5

[M-H]-

431.09837

203.2

[M+NH4]+

450.13947

201.6

[M+K]+

471.06881

204.0

[M+H-H2O]+

415.10291

188.5

[M+HCOO]-

477.10385

206.9

[M+CH3COO]-

491.11950

220.8

[M+Na-2H]-

453.08032

198.3

[M]+

432.10510

199.5

[M]-

432.10620

199.5

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

Pelargonidin-3-o-beta-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe