Isopeonidin 3-glucoside (C22H23O11)

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]([C@H](O4)CO)O)O)O)O)O)O

InChI

InChI=1S/C22H22O11/c1-30-14-3-2-9(4-13(14)26)21-16(7-11-12(25)5-10(24)6-15(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1

InChIKey

CNTWHHYMFNSRNJ-OUUKCGNVSA-O

Compound name

(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)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]+	464.131296	209.2
[M+Na]+	486.113238	214.3
[M-H]-	462.116744	213.5
[M+NH4]+	481.157843	210.8
[M+K]+	502.087178	209.0
[M+H-H2O]+	446.121280	202.1
[M+HCOO]-	508.122221	215.7
[M+CH3COO]-	522.137871	218.8
[M+Na-2H]-	484.098686	211.1
[M]+	463.12347142	210.7
[M]-	463.12456858	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.131296

209.2

[M+Na]+

486.113238

214.3

[M-H]-

462.116744

213.5

[M+NH4]+

481.157843

210.8

[M+K]+

502.087178

209.0

[M+H-H2O]+

446.121280

202.1

[M+HCOO]-

508.122221

215.7

[M+CH3COO]-

522.137871

218.8

[M+Na-2H]-

484.098686

211.1

[M]+

463.12347142

210.7

[M]-

463.12456858

210.7

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

Isopeonidin 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe