PubChemLite - 3,5-digalloylepicatechin (C29H22O14)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=C1C(=CC(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O

InChI

InChI=1S/C29H22O14/c30-14-8-22-15(23(9-14)42-28(39)12-4-18(33)25(37)19(34)5-12)10-24(27(41-22)11-1-2-16(31)17(32)3-11)43-29(40)13-6-20(35)26(38)21(36)7-13/h1-9,24,27,30-38H,10H2

InChIKey

RHDJFGKNTUPFEZ-UHFFFAOYSA-N

Compound name

[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-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]+	595.10823	229.9
[M+Na]+	617.09017	236.9
[M-H]-	593.09367	229.2
[M+NH4]+	612.13477	233.0
[M+K]+	633.06411	228.4
[M+H-H2O]+	577.09821	216.2
[M+HCOO]-	639.09915	235.0
[M+CH3COO]-	653.11480	239.1
[M+Na-2H]-	615.07562	251.7
[M]+	594.10040	248.6
[M]-	594.10150	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.10823

229.9

[M+Na]+

617.09017

236.9

[M-H]-

593.09367

229.2

[M+NH4]+

612.13477

233.0

[M+K]+

633.06411

228.4

[M+H-H2O]+

577.09821

216.2

[M+HCOO]-

639.09915

235.0

[M+CH3COO]-

653.11480

239.1

[M+Na-2H]-

615.07562

251.7

[M]+

594.10040

248.6

[M]-

594.10150

248.6

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

3,5-digalloylepicatechin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe