CID 6917958

Inocoterone acetate

Structural Information

Molecular Formula
C18H26O3
SMILES
CCC1=C2CC[C@]3([C@H]([C@@H]2CCC1=O)CC[C@@H]3OC(=O)C)C
InChI
InChI=1S/C18H26O3/c1-4-12-13-9-10-18(3)15(14(13)5-7-16(12)20)6-8-17(18)21-11(2)19/h14-15,17H,4-10H2,1-3H3/t14-,15+,17+,18+/m1/s1
InChIKey
JDLUQDYTLSPFGS-FZCLSBEQSA-N
Compound name
[(3S,3aS,9aS,9bS)-6-ethyl-3a-methyl-7-oxo-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

228
Patents

290.1882 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 170.1
[M+Na]+ 313.17742 176.0
[M-H]- 289.18092 174.4
[M+NH4]+ 308.22202 191.8
[M+K]+ 329.15136 172.3
[M+H-H2O]+ 273.18546 164.9
[M+HCOO]- 335.18640 184.5
[M+CH3COO]- 349.20205 204.2
[M+Na-2H]- 311.16287 169.5
[M]+ 290.18765 168.1
[M]- 290.18875 168.1
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.