PubChemLite - Cyanidin 3-(6-p-caffeoyl)glucoside (C30H27O14)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11,24,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t24-,26-,27+,28-,30-/m1/s1

InChIKey

RTVUMLBJQCCROY-SHPGVJHPSA-O

Compound name

[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)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]+	612.14738	234.1
[M+Na]+	634.12932	242.0
[M-H]-	610.13282	231.7
[M+NH4]+	629.17392	237.9
[M+K]+	650.10326	234.8
[M+H-H2O]+	594.13736	224.3
[M+HCOO]-	656.13830	239.8
[M+CH3COO]-	670.15395	245.9
[M+Na-2H]-	632.11477	258.3
[M]+	611.13955	261.6
[M]-	611.14065	261.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.14738

234.1

[M+Na]+

634.12932

242.0

[M-H]-

610.13282

231.7

[M+NH4]+

629.17392

237.9

[M+K]+

650.10326

234.8

[M+H-H2O]+

594.13736

224.3

[M+HCOO]-

656.13830

239.8

[M+CH3COO]-

670.15395

245.9

[M+Na-2H]-

632.11477

258.3

[M]+

611.13955

261.6

[M]-

611.14065

261.6

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

Cyanidin 3-(6-p-caffeoyl)glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe