PubChemLite - Malvidin 3-(6-coumaroylglucoside) 5-glucoside (C38H41O19)

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)/C=C/C6=CC=C(C=C6)O)O)O)O

InChI

InChI=1S/C38H40O19/c1-50-23-9-17(10-24(51-2)29(23)43)36-25(13-20-21(53-36)11-19(41)12-22(20)54-37-34(48)32(46)30(44)26(14-39)56-37)55-38-35(49)33(47)31(45)27(57-38)15-52-28(42)8-5-16-3-6-18(40)7-4-16/h3-13,26-27,30-35,37-39,44-49H,14-15H2,1-2H3,(H2-,40,41,42,43)/p+1

InChIKey

KGEHZUCHEKVXEU-UHFFFAOYSA-O

Compound name

[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]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

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]+	802.23148	267.0
[M+Na]+	824.21342	273.8
[M-H]-	800.21692	265.3
[M+NH4]+	819.25802	270.7
[M+K]+	840.18736	266.7
[M+H-H2O]+	784.22146	260.5
[M+HCOO]-	846.22240	271.9
[M+CH3COO]-	860.23805	275.1
[M+Na-2H]-	822.19887	293.7
[M]+	801.22365	293.3
[M]-	801.22475	293.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

802.23148

267.0

[M+Na]+

824.21342

273.8

[M-H]-

800.21692

265.3

[M+NH4]+

819.25802

270.7

[M+K]+

840.18736

266.7

[M+H-H2O]+

784.22146

260.5

[M+HCOO]-

846.22240

271.9

[M+CH3COO]-

860.23805

275.1

[M+Na-2H]-

822.19887

293.7

[M]+

801.22365

293.3

[M]-

801.22475

293.3

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

Malvidin 3-(6-coumaroylglucoside) 5-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe