CID 21626709

Epicatechin 5,3'-dimethyl ether

Structural Information

Molecular Formula
C17H18O6
SMILES
COC1=CC(=CC2=C1C[C@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)O)O
InChI
InChI=1S/C17H18O6/c1-21-14-6-10(18)7-15-11(14)8-13(20)17(23-15)9-3-4-12(19)16(5-9)22-2/h3-7,13,17-20H,8H2,1-2H3/t13-,17-/m1/s1
InChIKey
BVMRDMUAFYCABS-CXAGYDPISA-N
Compound name
(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

318.11035 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11763 170.9
[M+Na]+ 341.09957 179.0
[M-H]- 317.10307 176.0
[M+NH4]+ 336.14417 183.4
[M+K]+ 357.07351 177.0
[M+H-H2O]+ 301.10761 163.5
[M+HCOO]- 363.10855 186.7
[M+CH3COO]- 377.12420 202.8
[M+Na-2H]- 339.08502 174.1
[M]+ 318.10980 173.2
[M]- 318.11090 173.2
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