CID 44257118

Epigallocatechin 3-o-(4-hydroxybenzoate)

Structural Information

Molecular Formula
C22H18O9
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC=C(C=C4)O
InChI
InChI=1S/C22H18O9/c23-12-3-1-10(2-4-12)22(29)31-19-9-14-15(25)7-13(24)8-18(14)30-21(19)11-5-16(26)20(28)17(27)6-11/h1-8,19,21,23-28H,9H2/t19-,21-/m1/s1
InChIKey
KRGDXHCBNLBSJP-TZIWHRDSSA-N
Compound name
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

426.0951 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.102376 195.9
[M+Na]+ 449.084318 202.1
[M-H]- 425.087824 200.4
[M+NH4]+ 444.128923 201.0
[M+K]+ 465.058258 200.1
[M+H-H2O]+ 409.092360 186.9
[M+HCOO]- 471.093301 205.9
[M+CH3COO]- 485.108951 218.9
[M+Na-2H]- 447.069766 195.6
[M]+ 426.09455142 195.9
[M]- 426.09564858 195.9
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

patents stripe