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
2
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

literature stripe

Patent stripe

patents stripe