CID 707763

9-(4-methylphenyl)-2,3-dihydrocyclopenta[c]furo[3,2-g]chromen-4(1h)-one

Structural Information

Molecular Formula
C21H16O3
SMILES
CC1=CC=C(C=C1)C2=COC3=CC4=C(C=C32)C5=C(CCC5)C(=O)O4
InChI
InChI=1S/C21H16O3/c1-12-5-7-13(8-6-12)18-11-23-19-10-20-16(9-17(18)19)14-3-2-4-15(14)21(22)24-20/h5-11H,2-4H2,1H3
InChIKey
QFCHMLTUURCHOZ-UHFFFAOYSA-N
Compound name
14-(4-methylphenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

316.10995 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.117226 170.8
[M+Na]+ 339.099168 183.1
[M-H]- 315.102674 183.2
[M+NH4]+ 334.143773 189.8
[M+K]+ 355.073108 179.4
[M+H-H2O]+ 299.107210 165.2
[M+HCOO]- 361.108151 192.3
[M+CH3COO]- 375.123801 184.8
[M+Na-2H]- 337.084616 175.2
[M]+ 316.10940142 176.8
[M]- 316.11049858 176.8
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.