Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-catechin (C45H38O19)

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)C8=CC(=C(C(=C8)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O

InChI

InChI=1S/C45H38O19/c46-17-9-24(52)32-31(10-17)62-42(15-2-4-20(48)23(51)6-15)39(60)36(32)34-26(54)13-27(55)35-37(40(61)43(64-45(34)35)16-7-28(56)38(59)29(57)8-16)33-25(53)12-21(49)18-11-30(58)41(63-44(18)33)14-1-3-19(47)22(50)5-14/h1-10,12-13,30,36-37,39-43,46-61H,11H2

InChIKey

IHBGHNWUFNXKJX-UHFFFAOYSA-N

Compound name

8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-2-(3,4,5-trihydroxyphenyl)-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]+	883.208016	272.4
[M+Na]+	905.189958	282.6
[M-H]-	881.193464	273.2
[M+NH4]+	900.234563	277.6
[M+K]+	921.163898	276.1
[M+H-H2O]+	865.198000	267.4
[M+HCOO]-	927.198941	278.5
[M+CH3COO]-	941.214591	281.4
[M+Na-2H]-	903.175406	299.0
[M]+	882.20019142	297.7
[M]-	882.20128858	297.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

883.208016

272.4

[M+Na]+

905.189958

282.6

[M-H]-

881.193464

273.2

[M+NH4]+

900.234563

277.6

[M+K]+

921.163898

276.1

[M+H-H2O]+

865.198000

267.4

[M+HCOO]-

927.198941

278.5

[M+CH3COO]-

941.214591

281.4

[M+Na-2H]-

903.175406

299.0

[M]+

882.20019142

297.7

[M]-

882.20128858

297.7

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

Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-catechin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe