Malvidin 3-arabinoside (C22H23O11)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O

InChI

InChI=1S/C22H22O11/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21/h3-7,13,18,20,22,25-26,28H,8H2,1-2H3,(H2-,23,24,27)/p+1/t13-,18-,20+,22-/m0/s1

InChIKey

ZWAAFZOEMBEAAF-TXOAXZHWSA-O

Compound name

(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyoxane-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	209.1
[M+Na]+	486.113238	214.6
[M-H]-	462.116744	214.7
[M+NH4]+	481.157843	211.3
[M+K]+	502.087178	209.9
[M+H-H2O]+	446.121280	201.7
[M+HCOO]-	508.122221	217.0
[M+CH3COO]-	522.137871	220.4
[M+Na-2H]-	484.098686	211.3
[M]+	463.12347142	212.1
[M]-	463.12456858	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.131296

209.1

[M+Na]+

486.113238

214.6

[M-H]-

462.116744

214.7

[M+NH4]+

481.157843

211.3

[M+K]+

502.087178

209.9

[M+H-H2O]+

446.121280

201.7

[M+HCOO]-

508.122221

217.0

[M+CH3COO]-

522.137871

220.4

[M+Na-2H]-

484.098686

211.3

[M]+

463.12347142

212.1

[M]-

463.12456858

212.1

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

Malvidin 3-arabinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe