PubChemLite - Epicatechin(4b->8)epigallocatechin 3-o-gallate (C37H30O17)

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

InChI

InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(12-1-2-17(39)19(41)3-12)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)13-4-22(44)31(48)23(45)5-13/h1-9,11,27,30,33-35,38-50H,10H2

InChIKey

BUOLDWJIICQRBU-UHFFFAOYSA-N

Compound name

[8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-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]+	747.15558	256.8
[M+Na]+	769.13752	259.4
[M+NH4]+	764.18212	258.7
[M+K]+	785.11146	265.0
[M-H]-	745.14102	253.6
[M+Na-2H]-	767.12297	278.5
[M]+	746.14775	257.1
[M]-	746.14885	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.15558

256.8

[M+Na]+

769.13752

259.4

[M+NH4]+

764.18212

258.7

[M+K]+

785.11146

265.0

[M-H]-

745.14102

253.6

[M+Na-2H]-

767.12297

278.5

[M]+

746.14775

257.1

[M]-

746.14885

257.1

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

Epicatechin(4b->8)epigallocatechin 3-o-gallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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