CID 467301

Epigallocatechin 3,4',-di-o-gallate

Structural Information

Molecular Formula
C29H22O15
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
InChI
InChI=1S/C29H22O15/c30-13-7-15(31)14-9-23(43-28(40)11-3-16(32)24(38)17(33)4-11)26(42-22(14)8-13)10-1-20(36)27(21(37)2-10)44-29(41)12-5-18(34)25(39)19(35)6-12/h1-8,23,26,30-39H,9H2/t23-,26-/m1/s1
InChIKey
LPOACLRSLAMIRP-ZEQKJWHPSA-N
Compound name
[(2R,3R)-2-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

610.0959 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.10318 232.2
[M+Na]+ 633.08512 234.9
[M+NH4]+ 628.12972 233.8
[M+K]+ 649.05906 238.5
[M-H]- 609.08862 227.8
[M+Na-2H]- 631.07057 252.2
[M]+ 610.09535 231.8
[M]- 610.09645 231.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe