CID 3077344

2,6,7-trioxabicyclo(2.2.2)octane, 4-cycloheptyl-1-(4-ethynylphenyl)-

Structural Information

Molecular Formula
C20H24O3
SMILES
C#CC1=CC=C(C=C1)C23OCC(CO2)(CO3)C4CCCCCC4
InChI
InChI=1S/C20H24O3/c1-2-16-9-11-18(12-10-16)20-21-13-19(14-22-20,15-23-20)17-7-5-3-4-6-8-17/h1,9-12,17H,3-8,13-15H2
InChIKey
BGWPMSJCOIYLPD-UHFFFAOYSA-N
Compound name
4-cycloheptyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.17255 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 166.1
[M+Na]+ 335.16177 174.2
[M-H]- 311.16527 169.8
[M+NH4]+ 330.20637 181.8
[M+K]+ 351.13571 165.6
[M+H-H2O]+ 295.16981 154.8
[M+HCOO]- 357.17075 168.5
[M+CH3COO]- 371.18640 173.7
[M+Na-2H]- 333.14722 174.8
[M]+ 312.17200 158.8
[M]- 312.17310 158.8
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.