CID 250294

Androst-4-en-3-one

Structural Information

Molecular Formula
C19H28O
SMILES
C[C@@]12CCC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@@]4([C@H]3CC2)C
InChI
InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h12,15-17H,3-11H2,1-2H3/t15-,16-,17-,18-,19-/m0/s1
InChIKey
MSEZLHAVPJYYIQ-VMXHOPILSA-N
Compound name
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

948
Patents

272.21402 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.22130 170.4
[M+Na]+ 295.20324 180.5
[M+NH4]+ 290.24784 184.2
[M+K]+ 311.17718 169.8
[M-H]- 271.20674 174.0
[M+Na-2H]- 293.18869 174.0
[M]+ 272.21347 173.1
[M]- 272.21457 173.1
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