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

3
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

patents stripe