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

232
Patents

290.1882 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.195476 170.1
[M+Na]+ 313.177418 176.0
[M-H]- 289.180924 174.4
[M+NH4]+ 308.222023 191.8
[M+K]+ 329.151358 172.3
[M+H-H2O]+ 273.185460 164.9
[M+HCOO]- 335.186401 184.5
[M+CH3COO]- 349.202051 204.2
[M+Na-2H]- 311.162866 169.5
[M]+ 290.18765142 168.1
[M]- 290.18874858 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

literature stripe

Patent stripe

patents stripe