PubChemLite - Cyanidin 3-o-xyloside (C20H19O10)

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](O4)CO)O)O)O)O)O)O

InChI

InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17+,18-,20-/m1/s1

InChIKey

SBBFXSBQYRSIPP-AJYBTWMASA-O

Compound name

3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)chromenylium-5,7-diol

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]+	420.10508	195.1
[M+Na]+	442.08702	201.5
[M-H]-	418.09052	200.1
[M+NH4]+	437.13162	200.4
[M+K]+	458.06096	194.7
[M+H-H2O]+	402.09506	190.6
[M+HCOO]-	464.09600	204.6
[M+CH3COO]-	478.11165	207.7
[M+Na-2H]-	440.07247	197.2
[M]+	419.09725	196.2
[M]-	419.09835	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.10508

195.1

[M+Na]+

442.08702

201.5

[M-H]-

418.09052

200.1

[M+NH4]+

437.13162

200.4

[M+K]+

458.06096

194.7

[M+H-H2O]+

402.09506

190.6

[M+HCOO]-

464.09600

204.6

[M+CH3COO]-

478.11165

207.7

[M+Na-2H]-

440.07247

197.2

[M]+

419.09725

196.2

[M]-

419.09835

196.2

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

Cyanidin 3-o-xyloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe