CID 455903

Chembl129186

Structural Information

Molecular Formula
C23H19ClO7
SMILES
CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C23H19ClO7/c1-12(25)28-21-20(30-22(27)14-5-4-6-15(24)11-14)18-16(31-23(21,2)3)9-7-13-8-10-17(26)29-19(13)18/h4-11,20-21H,1-3H3
InChIKey
GGNYRSDYHMKKHF-UHFFFAOYSA-N
Compound name
(9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) 3-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.08194 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.08922 198.7
[M+Na]+ 465.07116 208.8
[M-H]- 441.07466 209.0
[M+NH4]+ 460.11576 210.2
[M+K]+ 481.04510 207.8
[M+H-H2O]+ 425.07920 190.4
[M+HCOO]- 487.08014 209.7
[M+CH3COO]- 501.09579 229.6
[M+Na-2H]- 463.05661 202.3
[M]+ 442.08139 208.4
[M]- 442.08249 208.5
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.