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

2641
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 163.3
[M+Na]+ 297.10972 160.7
[M-H]- 273.11322 144.4
[M+NH4]+ 292.15432 173.5
[M+K]+ 313.08366 165.1
[M+H-H2O]+ 257.11776 166.3
[M+HCOO]- 319.11870 160.2
[M+CH3COO]- 333.13435 165.0
[M+Na-2H]- 295.09517 171.4
[M]+ 274.11995 160.0
[M]- 274.12105 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.