CID 241544

9alpha-hydroxyandrosta-1,4-diene-3,17-dione

Structural Information

Molecular Formula
C19H24O3
SMILES
C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@@]43C)O
InChI
InChI=1S/C19H24O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-15,22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1
InChIKey
JCEUDJXAQHPZGL-PLOWYNNNSA-N
Compound name
(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

8
Patents

300.17255 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.179826 171.8
[M+Na]+ 323.161768 179.8
[M-H]- 299.165274 175.9
[M+NH4]+ 318.206373 197.0
[M+K]+ 339.135708 173.9
[M+H-H2O]+ 283.169810 165.9
[M+HCOO]- 345.170751 183.4
[M+CH3COO]- 359.186401 182.2
[M+Na-2H]- 321.147216 175.1
[M]+ 300.17200142 167.2
[M]- 300.17309858 167.2
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