CID 6482487

Epicatechin 5,7,3'-trimethyl ether

Structural Information

Molecular Formula
C18H20O6
SMILES
COC1=CC2=C(C[C@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)O)C(=C1)OC
InChI
InChI=1S/C18H20O6/c1-21-11-7-15(22-2)12-9-14(20)18(24-16(12)8-11)10-4-5-13(19)17(6-10)23-3/h4-8,14,18-20H,9H2,1-3H3/t14-,18-/m1/s1
InChIKey
IJCWCJRLHJAVFD-RDTXWAMCSA-N
Compound name
(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

332.12598 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13326 175.1
[M+Na]+ 355.11520 183.3
[M-H]- 331.11870 181.4
[M+NH4]+ 350.15980 187.8
[M+K]+ 371.08914 181.8
[M+H-H2O]+ 315.12324 167.2
[M+HCOO]- 377.12418 192.1
[M+CH3COO]- 391.13983 207.9
[M+Na-2H]- 353.10065 178.2
[M]+ 332.12543 179.6
[M]- 332.12653 179.6
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