CID 68795442

3,5,7-trimethylepicatechin

Structural Information

Molecular Formula
C18H20O6
SMILES
CO[C@@H]1CC2=C(C=C(C=C2OC)OC)O[C@@H]1C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C18H20O6/c1-21-11-7-15(22-2)12-9-17(23-3)18(24-16(12)8-11)10-4-5-13(19)14(20)6-10/h4-8,17-20H,9H2,1-3H3/t17-,18-/m1/s1
InChIKey
GZARPSIXRIMXRD-QZTJIDSGSA-N
Compound name
4-[(2R,3R)-3,5,7-trimethoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

332.12598 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.133256 175.1
[M+Na]+ 355.115198 183.3
[M-H]- 331.118704 181.4
[M+NH4]+ 350.159803 187.8
[M+K]+ 371.089138 181.8
[M+H-H2O]+ 315.123240 167.2
[M+HCOO]- 377.124181 192.1
[M+CH3COO]- 391.139831 207.9
[M+Na-2H]- 353.100646 178.2
[M]+ 332.12543142 179.6
[M]- 332.12652858 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

No literature data available for this compound.

Patent stripe

patents stripe