CID 157009786

Epicatechin-(4beta->6)-catechin 3-gallate

Structural Information

Molecular Formula
C37H30O16
SMILES
C1C([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O
InChI
InChI=1S/C37H30O16/c38-16-9-22(43)29-28(10-16)52-35(14-2-4-19(40)21(42)6-14)36(53-37(50)15-7-24(45)33(49)25(46)8-15)31(29)30-23(44)12-27-17(32(30)48)11-26(47)34(51-27)13-1-3-18(39)20(41)5-13/h1-10,12,26,31,34-36,38-49H,11H2/t26?,31-,34-,35-,36-/m1/s1
InChIKey
TVPXEVSMCUYBHB-OEOLRUAKSA-N
Compound name
[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-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

730.1534 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.16068 252.6
[M+Na]+ 753.14262 260.9
[M-H]- 729.14612 252.4
[M+NH4]+ 748.18722 256.6
[M+K]+ 769.11656 253.7
[M+H-H2O]+ 713.15066 242.7
[M+HCOO]- 775.15160 258.1
[M+CH3COO]- 789.16725 261.6
[M+Na-2H]- 751.12807 276.7
[M]+ 730.15285 274.9
[M]- 730.15395 274.9
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.