PubChemLite - Isopeonidin 3-arabinoside (C21H21O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

InChI

InChI=1S/C21H20O10/c1-28-14-3-2-9(4-13(14)25)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-12(24)5-10(23)6-15(11)29-20/h2-7,17-19,21-22,26-27H,8H2,1H3,(H2-,23,24,25)/p+1/t17-,18-,19+,21+/m1/s1

InChIKey

FXNWBJIHSLHFRS-BNDYYXHWSA-O

Compound name

3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3-hydroxy-4-methoxyphenyl)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]+	434.12074	199.4
[M+Na]+	456.10268	205.9
[M-H]-	432.10618	205.6
[M+NH4]+	451.14728	204.9
[M+K]+	472.07662	199.6
[M+H-H2O]+	416.11072	194.6
[M+HCOO]-	478.11166	210.1
[M+CH3COO]-	492.12731	212.2
[M+Na-2H]-	454.08813	201.4
[M]+	433.11291	202.5
[M]-	433.11401	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.12074

199.4

[M+Na]+

456.10268

205.9

[M-H]-

432.10618

205.6

[M+NH4]+

451.14728

204.9

[M+K]+

472.07662

199.6

[M+H-H2O]+

416.11072

194.6

[M+HCOO]-

478.11166

210.1

[M+CH3COO]-

492.12731

212.2

[M+Na-2H]-

454.08813

201.4

[M]+

433.11291

202.5

[M]-

433.11401

202.5

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

Isopeonidin 3-arabinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe