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

954
Patents

252.20892 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.21620 167.5
[M+Na]+ 275.19814 171.7
[M-H]- 251.20164 170.5
[M+NH4]+ 270.24274 189.2
[M+K]+ 291.17208 169.0
[M+H-H2O]+ 235.20618 162.1
[M+HCOO]- 297.20712 186.1
[M+CH3COO]- 311.22277 197.5
[M+Na-2H]- 273.18359 164.5
[M]+ 252.20837 167.9
[M]- 252.20947 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.