CID 131752218

[3-o-galloylepicatechin-(4beta->6)]2-epicatechin-3-o-gallate

Structural Information

Molecular Formula
C66H50O30
SMILES
C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=C(C(=C34)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)C9=CC(=C(C=C9)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C66H50O30/c67-27-16-35(74)48-44(17-27)92-61(22-2-5-30(69)33(72)8-22)59(87)52(48)50-46(94-64(88)24-10-37(76)55(83)38(77)11-24)20-45-51(58(50)86)53(63(62(93-45)23-3-6-31(70)34(73)9-23)96-66(90)26-14-41(80)57(85)42(81)15-26)49-36(75)19-43-28(54(49)82)18-47(60(91-43)21-1-4-29(68)32(71)7-21)95-65(89)25-12-39(78)56(84)40(79)13-25/h1-17,19-20,47,52-53,59-63,67-87H,18H2
InChIKey
SDNQRIGBMVBKOM-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5-hydroxy-3,7-bis[(3,4,5-trihydroxybenzoyl)oxy]-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1322.2386 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1323.2459 343.4
[M+Na]+ 1345.2278 347.9
[M+NH4]+ 1340.2724 348.1
[M+K]+ 1361.2018 349.8
[M-H]- 1321.2313 346.1
[M+Na-2H]- 1343.2133 370.1
[M]+ 1322.2381 347.7
[M]- 1322.2391 347.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.