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]+ 313.179826 166.1
[M+Na]+ 335.161768 174.2
[M-H]- 311.165274 169.8
[M+NH4]+ 330.206373 181.8
[M+K]+ 351.135708 165.6
[M+H-H2O]+ 295.169810 154.8
[M+HCOO]- 357.170751 168.5
[M+CH3COO]- 371.186401 173.7
[M+Na-2H]- 333.147216 174.8
[M]+ 312.17200142 158.8
[M]- 312.17309858 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.