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]+ 333.13326 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

No literature data available for this compound.

Patent stripe

patents stripe