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]+ 275.12778 163.8
[M+Na]+ 297.10972 165.0
[M-H]- 273.11322 151.9
[M+NH4]+ 292.15432 178.4
[M+K]+ 313.08366 167.0
[M+H-H2O]+ 257.11776 164.0
[M+HCOO]- 319.11870 165.7
[M+CH3COO]- 333.13435 169.0
[M+Na-2H]- 295.09517 173.6
[M]+ 274.11995 163.5
[M]- 274.12105 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.