CID 44259917

Isognaphalin 8-acetate

Structural Information

Molecular Formula
C19H16O7
SMILES
CC(=O)OC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)OC
InChI
InChI=1S/C19H16O7/c1-10(20)25-17-13(23-2)9-12(21)14-15(22)19(24-3)16(26-18(14)17)11-7-5-4-6-8-11/h4-9,21H,1-3H3
InChIKey
BJTDZKOECBFYRI-UHFFFAOYSA-N
Compound name
(5-hydroxy-3,7-dimethoxy-4-oxo-2-phenylchromen-8-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.0896 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.09688 178.1
[M+Na]+ 379.07882 188.2
[M-H]- 355.08232 186.5
[M+NH4]+ 374.12342 190.3
[M+K]+ 395.05276 187.3
[M+H-H2O]+ 339.08686 169.6
[M+HCOO]- 401.08780 198.6
[M+CH3COO]- 415.10345 213.7
[M+Na-2H]- 377.06427 181.9
[M]+ 356.08905 186.8
[M]- 356.09015 186.8
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

No patent data available for this compound.