PubChemLite - Malvidin 3-(6-malonylglucoside) 5-glucoside (C32H37O20)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O

InChI

InChI=1S/C32H36O20/c1-45-16-3-11(4-17(46-2)23(16)38)30-18(50-32-29(44)27(42)25(40)20(52-32)10-47-22(37)8-21(35)36)7-13-14(48-30)5-12(34)6-15(13)49-31-28(43)26(41)24(39)19(9-33)51-31/h3-7,19-20,24-29,31-33,39-44H,8-10H2,1-2H3,(H2-,34,35,36,38)/p+1

InChIKey

JVWKTROBNQKVEQ-UHFFFAOYSA-O

Compound name

3-oxo-3-[[3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

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]+	742.19508	256.5
[M+Na]+	764.17702	260.9
[M-H]-	740.18052	254.1
[M+NH4]+	759.22162	259.2
[M+K]+	780.15096	255.4
[M+H-H2O]+	724.18506	250.9
[M+HCOO]-	786.18600	260.7
[M+CH3COO]-	800.20165	264.2
[M+Na-2H]-	762.16247	283.0
[M]+	741.18725	278.6
[M]-	741.18835	278.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.19508

256.5

[M+Na]+

764.17702

260.9

[M-H]-

740.18052

254.1

[M+NH4]+

759.22162

259.2

[M+K]+

780.15096

255.4

[M+H-H2O]+

724.18506

250.9

[M+HCOO]-

786.18600

260.7

[M+CH3COO]-

800.20165

264.2

[M+Na-2H]-

762.16247

283.0

[M]+

741.18725

278.6

[M]-

741.18835

278.6

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

Malvidin 3-(6-malonylglucoside) 5-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe