PubChemLite - Epicatechin-(4beta->8)-gallocatechin (C30H26O13)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O

InChI

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

InChIKey

YJMNEZANCYQLJR-UHFFFAOYSA-N

Compound name

8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

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	232.6
[M+Na]+	617.12652	234.3
[M+NH4]+	612.17112	233.3
[M+K]+	633.10046	239.7
[M-H]-	593.13002	227.4
[M+Na-2H]-	615.11197	250.9
[M]+	594.13675	231.4
[M]-	594.13785	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.14458

232.6

[M+Na]+

617.12652

234.3

[M+NH4]+

612.17112

233.3

[M+K]+

633.10046

239.7

[M-H]-

593.13002

227.4

[M+Na-2H]-

615.11197

250.9

[M]+

594.13675

231.4

[M]-

594.13785

231.4

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

Epicatechin-(4beta->8)-gallocatechin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe