[gallocatechin-(4alpha->8)]2-catechin (C45H38O20)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C(=C7)O)O)O)O)C8=CC(=C(C(=C8)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O

InChI

InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(14-4-25(54)37(59)26(55)5-14)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)13-1-2-18(47)20(49)3-13/h1-9,11-12,29,35-36,39-43,46-62H,10H2

InChIKey

RJFFPCHJOFXZQD-UHFFFAOYSA-N

Compound name

4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-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]+	899.202876	274.5
[M+Na]+	921.184818	284.9
[M-H]-	897.188324	275.7
[M+NH4]+	916.229423	279.8
[M+K]+	937.158758	278.4
[M+H-H2O]+	881.192860	270.3
[M+HCOO]-	943.193801	280.7
[M+CH3COO]-	957.209451	283.5
[M+Na-2H]-	919.170266	301.4
[M]+	898.19505142	299.2
[M]-	898.19614858	299.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

899.202876

274.5

[M+Na]+

921.184818

284.9

[M-H]-

897.188324

275.7

[M+NH4]+

916.229423

279.8

[M+K]+

937.158758

278.4

[M+H-H2O]+

881.192860

270.3

[M+HCOO]-

943.193801

280.7

[M+CH3COO]-

957.209451

283.5

[M+Na-2H]-

919.170266

301.4

[M]+

898.19505142

299.2

[M]-

898.19614858

299.2

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

[gallocatechin-(4alpha->8)]2-catechin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe