CID 44257115

Epigallocatechin 5,7,-di-o-gallate

Structural Information

Molecular Formula
C29H22O15
SMILES
C1[C@H]([C@H](OC2=C1C(=CC(=C2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)C5=CC(=C(C(=C5)O)O)O)O
InChI
InChI=1S/C29H22O15/c30-15-1-10(2-16(31)24(15)37)27-21(36)9-14-22(43-27)7-13(42-28(40)11-3-17(32)25(38)18(33)4-11)8-23(14)44-29(41)12-5-19(34)26(39)20(35)6-12/h1-8,21,27,30-39H,9H2/t21-,27-/m1/s1
InChIKey
YEPUYRJJVLBSCO-JIPXPUAJSA-N
Compound name
[(2R,3R)-3-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.0959 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.10318 231.3
[M+Na]+ 633.08512 238.2
[M-H]- 609.08862 230.8
[M+NH4]+ 628.12972 234.4
[M+K]+ 649.05906 229.9
[M+H-H2O]+ 593.09316 218.2
[M+HCOO]- 655.09410 236.4
[M+CH3COO]- 669.10975 240.4
[M+Na-2H]- 631.07057 253.5
[M]+ 610.09535 249.5
[M]- 610.09645 249.5
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.