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
1
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

literature stripe

Patent stripe

patents stripe