CID 22259949

Schembl4649342

Structural Information

Molecular Formula
C16H18O4
SMILES
C1CC2CCC1COC(=O)C3=CC(=CC=C3)C(=O)OC2
InChI
InChI=1S/C16H18O4/c17-15-13-2-1-3-14(8-13)16(18)20-10-12-6-4-11(5-7-12)9-19-15/h1-3,8,11-12H,4-7,9-10H2
InChIKey
BPSPPOXYGDRMFG-UHFFFAOYSA-N
Compound name
3,11-dioxatricyclo[11.2.2.15,9]octadeca-5(18),6,8-triene-4,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
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 163.8
[M+Na]+ 297.109718 165.0
[M-H]- 273.113224 151.9
[M+NH4]+ 292.154323 178.4
[M+K]+ 313.083658 167.0
[M+H-H2O]+ 257.117760 164.0
[M+HCOO]- 319.118701 165.7
[M+CH3COO]- 333.134351 169.0
[M+Na-2H]- 295.095166 173.6
[M]+ 274.11995142 163.5
[M]- 274.12104858 163.5
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.