CID 10453226

(-)-epicatechin-3-o-benzoate

Structural Information

Molecular Formula
C22H18O7
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H18O7/c23-14-9-17(25)15-11-20(29-22(27)12-4-2-1-3-5-12)21(28-19(15)10-14)13-6-7-16(24)18(26)8-13/h1-10,20-21,23-26H,11H2/t20-,21-/m1/s1
InChIKey
KYOUXLCBBPBCLD-NHCUHLMSSA-N
Compound name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

394.10526 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11254 189.9
[M+Na]+ 417.09448 196.1
[M-H]- 393.09798 196.4
[M+NH4]+ 412.13908 197.5
[M+K]+ 433.06842 193.2
[M+H-H2O]+ 377.10252 180.7
[M+HCOO]- 439.10346 202.8
[M+CH3COO]- 453.11911 214.4
[M+Na-2H]- 415.07993 191.3
[M]+ 394.10471 189.4
[M]- 394.10581 189.4
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

No patent data available for this compound.