CID 150986

Androst-4-ene-3,6,17-trione

Structural Information

Molecular Formula
C19H24O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=O)C4=CC(=O)CC[C@]34C
InChI
InChI=1S/C19H24O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14H,3-8,10H2,1-2H3/t12-,13-,14-,18+,19-/m0/s1
InChIKey
PJMNEPMSGCRSRC-IEVKOWOJSA-N
Compound name
(8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

1052
Patents

300.17255 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.179826 170.6
[M+Na]+ 323.161768 177.8
[M-H]- 299.165274 175.6
[M+NH4]+ 318.206373 194.5
[M+K]+ 339.135708 172.3
[M+H-H2O]+ 283.169810 164.6
[M+HCOO]- 345.170751 182.3
[M+CH3COO]- 359.186401 181.0
[M+Na-2H]- 321.147216 171.6
[M]+ 300.17200142 165.4
[M]- 300.17309858 165.4
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