PubChemLite - Procyanidin (C30H26O13)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O

InChI

InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2

InChIKey

HGVVOUNEGQIPMS-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol

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]+	595.14458	231.9
[M+Na]+	617.12652	233.1
[M+NH4]+	612.17112	232.3
[M+K]+	633.10046	238.5
[M-H]-	593.13002	226.3
[M+Na-2H]-	615.11197	249.5
[M]+	594.13675	230.4
[M]-	594.13785	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.14458

231.9

[M+Na]+

617.12652

233.1

[M+NH4]+

612.17112

232.3

[M+K]+

633.10046

238.5

[M-H]-

593.13002

226.3

[M+Na-2H]-

615.11197

249.5

[M]+

594.13675

230.4

[M]-

594.13785

230.4

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

Procyanidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe