PubChemLite - Cyanidin 3-glucoside (C21H21O11)

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]([C@H](O4)CO)O)O)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/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1

InChIKey

RKWHWFONKJEUEF-GQUPQBGVSA-O

Compound name

(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-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]+	450.11568	205.1
[M+Na]+	472.09762	210.2
[M-H]-	448.10112	208.2
[M+NH4]+	467.14222	206.5
[M+K]+	488.07156	204.3
[M+H-H2O]+	432.10566	198.3
[M+HCOO]-	494.10660	210.4
[M+CH3COO]-	508.12225	214.4
[M+Na-2H]-	470.08307	207.0
[M]+	449.10785	204.6
[M]-	449.10895	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.11568

205.1

[M+Na]+

472.09762

210.2

[M-H]-

448.10112

208.2

[M+NH4]+

467.14222

206.5

[M+K]+

488.07156

204.3

[M+H-H2O]+

432.10566

198.3

[M+HCOO]-

494.10660

210.4

[M+CH3COO]-

508.12225

214.4

[M+Na-2H]-

470.08307

207.0

[M]+

449.10785

204.6

[M]-

449.10895

204.6

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

Cyanidin 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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