PubChemLite - Epicatechin-(6'->8)-epicatechin (C30H26O12)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=C1C(=CC(=C2C3=CC(=C(C=C3C4C(CC5=C(C=C(C=C5O4)O)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O

InChI

InChI=1S/C30H26O12/c31-12-4-18(33)15-8-25(40)29(41-26(15)5-12)14-7-22(37)21(36)6-13(14)27-23(38)10-19(34)16-9-24(39)28(42-30(16)27)11-1-2-17(32)20(35)3-11/h1-7,10,24-25,28-29,31-40H,8-9H2

InChIKey

NFKUCWGVXFRSRX-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-8-[4,5-dihydroxy-2-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl]-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]+	579.14974	229.3
[M+Na]+	601.13168	236.6
[M-H]-	577.13518	226.2
[M+NH4]+	596.17628	232.3
[M+K]+	617.10562	231.1
[M+H-H2O]+	561.13972	219.2
[M+HCOO]-	623.14066	234.3
[M+CH3COO]-	637.15631	238.4
[M+Na-2H]-	599.11713	251.9
[M]+	578.14191	246.7
[M]-	578.14301	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.14974

229.3

[M+Na]+

601.13168

236.6

[M-H]-

577.13518

226.2

[M+NH4]+

596.17628

232.3

[M+K]+

617.10562

231.1

[M+H-H2O]+

561.13972

219.2

[M+HCOO]-

623.14066

234.3

[M+CH3COO]-

637.15631

238.4

[M+Na-2H]-

599.11713

251.9

[M]+

578.14191

246.7

[M]-

578.14301

246.7

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

Epicatechin-(6'->8)-epicatechin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe