PubChemLite - Malvidin 3-(6-acetylglucoside) (C25H27O13)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O

InChI

InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1

InChIKey

WGYWEDJQQFKGID-UHFFFAOYSA-O

Compound name

[6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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]+	536.15242	222.4
[M+Na]+	558.13436	234.5
[M+NH4]+	553.17896	224.2
[M+K]+	574.10830	234.7
[M-H]-	534.13786	227.0
[M+Na-2H]-	556.11981	221.9
[M]+	535.14459	225.3
[M]-	535.14569	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.15242

222.4

[M+Na]+

558.13436

234.5

[M+NH4]+

553.17896

224.2

[M+K]+

574.10830

234.7

[M-H]-

534.13786

227.0

[M+Na-2H]-

556.11981

221.9

[M]+

535.14459

225.3

[M]-

535.14569

225.3

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

Malvidin 3-(6-acetylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe