CID 467295

Epiafzelechin 3-o-gallate

Structural Information

Molecular Formula
C22H18O9
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
InChI
InChI=1S/C22H18O9/c23-12-3-1-10(2-4-12)21-19(9-14-15(25)7-13(24)8-18(14)30-21)31-22(29)11-5-16(26)20(28)17(27)6-11/h1-8,19,21,23-28H,9H2/t19-,21-/m1/s1
InChIKey
SDZPYNMXGUHFMZ-TZIWHRDSSA-N
Compound name
[(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

36
Patents

426.0951 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10238 198.2
[M+Na]+ 449.08432 210.7
[M+NH4]+ 444.12892 201.9
[M+K]+ 465.05826 207.8
[M-H]- 425.08782 201.8
[M+Na-2H]- 447.06977 201.1
[M]+ 426.09455 200.7
[M]- 426.09565 200.7
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