CID 10764037

Epicatechin 3-o-p-hydroxybenzoate

Structural Information

Molecular Formula
C22H18O8
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC=C(C=C4)O
InChI
InChI=1S/C22H18O8/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h1-9,20-21,23-27H,10H2/t20-,21-/m1/s1
InChIKey
HRNWMQFQEGGZKA-NHCUHLMSSA-N
Compound name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13
Patents

410.10016 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.10744 192.9
[M+Na]+ 433.08938 199.1
[M-H]- 409.09288 198.4
[M+NH4]+ 428.13398 199.3
[M+K]+ 449.06332 196.6
[M+H-H2O]+ 393.09742 183.8
[M+HCOO]- 455.09836 204.4
[M+CH3COO]- 469.11401 216.5
[M+Na-2H]- 431.07483 193.4
[M]+ 410.09961 192.7
[M]- 410.10071 192.7
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