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 175.0
[M+Na]+ 375.04752 187.8
[M-H]- 351.05102 184.8
[M+NH4]+ 370.09212 190.5
[M+K]+ 391.02146 187.6
[M+H-H2O]+ 335.05556 168.4
[M+HCOO]- 397.05650 196.7
[M+CH3COO]- 411.07215 213.7
[M+Na-2H]- 373.03297 181.9
[M]+ 352.05775 187.8
[M]- 352.05885 187.8
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

patents stripe