CID 12795889

Ent-epicatechin-(4alpha->8)-ent-epicatechin 3-gallate

Structural Information

Molecular Formula
C37H30O16
SMILES
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
InChI
InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2
InChIKey
BXWABJPTCUDBMM-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

47
Patents

730.1534 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.160676 252.6
[M+Na]+ 753.142618 260.9
[M-H]- 729.146124 252.4
[M+NH4]+ 748.187223 256.6
[M+K]+ 769.116558 253.7
[M+H-H2O]+ 713.150660 242.7
[M+HCOO]- 775.151601 258.1
[M+CH3COO]- 789.167251 261.6
[M+Na-2H]- 751.128066 276.7
[M]+ 730.15285142 274.9
[M]- 730.15394858 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.