CID 55994

Cioteronel

Structural Information

Molecular Formula
C16H28O2
SMILES
CCC(CCCCC1CCC2C1CC(=O)C2)OC
InChI
InChI=1S/C16H28O2/c1-3-15(18-2)7-5-4-6-12-8-9-13-10-14(17)11-16(12)13/h12-13,15-16H,3-11H2,1-2H3
InChIKey
KDULJHFMZBRAHO-UHFFFAOYSA-N
Compound name
4-(5-methoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

960
Patents

252.20892 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.216196 167.5
[M+Na]+ 275.198138 171.7
[M-H]- 251.201644 170.5
[M+NH4]+ 270.242743 189.2
[M+K]+ 291.172078 169.0
[M+H-H2O]+ 235.206180 162.1
[M+HCOO]- 297.207121 186.1
[M+CH3COO]- 311.222771 197.5
[M+Na-2H]- 273.183586 164.5
[M]+ 252.20837142 167.9
[M]- 252.20946858 167.9
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.