CID 101927

5alpha-androstan-17-one

Structural Information

Molecular Formula
C19H30O
SMILES
C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
InChI
InChI=1S/C19H30O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-16H,3-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1
InChIKey
YJDYCULVYZDESB-HKQXQEGQSA-N
Compound name
(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

175
Patents

274.22968 Da
Monoisotopic Mass

5.7
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

literature stripe

Patent stripe

patents stripe