CID 22215394

5beta-androsta-4-one

Structural Information

Molecular Formula
C19H30O
SMILES
C[C@@]12CCC[C@H]1[C@@H]3CC[C@@H]4C(=O)CCC[C@@]4([C@H]3CC2)C
InChI
InChI=1S/C19H30O/c1-18-10-3-5-14(18)13-7-8-16-17(20)6-4-11-19(16,2)15(13)9-12-18/h13-16H,3-12H2,1-2H3/t13-,14-,15-,16+,18-,19+/m0/s1
InChIKey
AXMPUTNPYVTBSL-IJPPCXMXSA-N
Compound name
(5S,8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.22968 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.23696 170.6
[M+Na]+ 297.21890 174.7
[M-H]- 273.22240 174.5
[M+NH4]+ 292.26350 195.2
[M+K]+ 313.19284 169.0
[M+H-H2O]+ 257.22694 163.7
[M+HCOO]- 319.22788 180.2
[M+CH3COO]- 333.24353 179.8
[M+Na-2H]- 295.20435 170.8
[M]+ 274.22913 161.3
[M]- 274.23023 161.3
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.