CID 131752654

Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate

Structural Information

Molecular Formula
C44H34O19
SMILES
C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)C6=CC(=C(C=C6)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
InChI
InChI=1S/C44H34O19/c45-20-4-1-16(2-5-20)42-40(57)36(34-24(48)12-21(46)13-32(34)61-42)35-25(49)15-30-22(37(35)54)14-33(63-44(59)19-9-28(52)39(56)29(53)10-19)41(60-30)17-3-6-23(47)31(11-17)62-43(58)18-7-26(50)38(55)27(51)8-18/h1-13,15,33,36,40-42,45-57H,14H2
InChIKey
IZXCBTVNQUYTED-UHFFFAOYSA-N
Compound name
[5,7-dihydroxy-2-[4-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxyphenyl]-6-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

866.16943 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe