PubChemLite - Ent-epicatechin-(4alpha->8)-ent-epicatechin 3-gallate (C37H30O16)

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)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O

InChI

InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2

InChIKey

BXWABJPTCUDBMM-UHFFFAOYSA-N

Compound name

[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

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]+	731.16068	255.6
[M+Na]+	753.14262	258.2
[M+NH4]+	748.18722	257.4
[M+K]+	769.11656	263.6
[M-H]-	729.14612	252.3
[M+Na-2H]-	751.12807	276.8
[M]+	730.15285	255.8
[M]-	730.15395	255.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.16068

255.6

[M+Na]+

753.14262

258.2

[M+NH4]+

748.18722

257.4

[M+K]+

769.11656

263.6

[M-H]-

729.14612

252.3

[M+Na-2H]-

751.12807

276.8

[M]+

730.15285

255.8

[M]-

730.15395

255.8

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

Ent-epicatechin-(4alpha->8)-ent-epicatechin 3-gallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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