CID 250817

Coumestrol diacetate

Structural Information

Molecular Formula
C19H12O7
SMILES
CC(=O)OC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)OC(=O)C)OC3=O
InChI
InChI=1S/C19H12O7/c1-9(20)23-11-3-5-13-15(7-11)25-18-14-6-4-12(24-10(2)21)8-16(14)26-19(22)17(13)18/h3-8H,1-2H3
InChIKey
AHOLUZZXIVWXQQ-UHFFFAOYSA-N
Compound name
(3-acetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-9-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.0583 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.06558 174.0
[M+Na]+ 375.04752 190.2
[M+NH4]+ 370.09212 180.9
[M+K]+ 391.02146 186.7
[M-H]- 351.05102 178.6
[M+Na-2H]- 373.03297 178.0
[M]+ 352.05775 177.7
[M]- 352.05885 177.7
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.