PubChemLite - Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate (C44H34O19)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O

InChI

InChI=1S/C44H34O19/c45-20-4-1-16(2-5-20)40-42(63-44(59)19-10-30(54)38(57)31(55)11-19)36(34-26(50)12-21(46)13-32(34)60-40)35-27(51)15-24(48)22-14-33(61-43(58)18-8-28(52)37(56)29(53)9-18)39(62-41(22)35)17-3-6-23(47)25(49)7-17/h1-13,15,33,36,39-40,42,45-57H,14H2

InChIKey

OLRSODFNPBNPAH-UHFFFAOYSA-N

Compound name

[8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-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]+	867.17671	273.6
[M+Na]+	889.15865	282.8
[M-H]-	865.16215	276.2
[M+NH4]+	884.20325	278.5
[M+K]+	905.13259	273.8
[M+H-H2O]+	849.16669	263.3
[M+HCOO]-	911.16763	279.5
[M+CH3COO]-	925.18328	282.3
[M+Na-2H]-	887.14410	298.7
[M]+	866.16888	300.1
[M]-	866.16998	300.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

867.17671

273.6

[M+Na]+

889.15865

282.8

[M-H]-

865.16215

276.2

[M+NH4]+

884.20325

278.5

[M+K]+

905.13259

273.8

[M+H-H2O]+

849.16669

263.3

[M+HCOO]-

911.16763

279.5

[M+CH3COO]-

925.18328

282.3

[M+Na-2H]-

887.14410

298.7

[M]+

866.16888

300.1

[M]-

866.16998

300.1

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

Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe