CID 21863008

Schembl45095

Structural Information

Molecular Formula
C16H18O4
SMILES
C1CC2CCC1COC(=O)C3=CC=C(C=C3)C(=O)OC2
InChI
InChI=1S/C16H18O4/c17-15-13-5-7-14(8-6-13)16(18)20-10-12-2-1-11(3-4-12)9-19-15/h5-8,11-12H,1-4,9-10H2
InChIKey
DNFVWCGSPMSVOO-UHFFFAOYSA-N
Compound name
3,10-dioxatricyclo[10.2.2.25,8]octadeca-1(15),12(16),13-triene-2,11-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2642
Patents

274.1205 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.127776 163.3
[M+Na]+ 297.109718 160.7
[M-H]- 273.113224 144.4
[M+NH4]+ 292.154323 173.5
[M+K]+ 313.083658 165.1
[M+H-H2O]+ 257.117760 166.3
[M+HCOO]- 319.118701 160.2
[M+CH3COO]- 333.134351 165.0
[M+Na-2H]- 295.095166 171.4
[M]+ 274.11995142 160.0
[M]- 274.12104858 160.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.