CID 11522319

5alpha-androstan-3,6,17-trione

Structural Information

Molecular Formula
C19H26O3
SMILES
C[C@]12CCC(=O)C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
InChI
InChI=1S/C19H26O3/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/h12-15H,3-10H2,1-2H3/t12-,13-,14-,15+,18+,19-/m0/s1
InChIKey
MGUDNDBPVZPSQA-JOFNPIDHSA-N
Compound name
(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

54
Patents

302.1882 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 172.1
[M+Na]+ 325.17742 178.3
[M-H]- 301.18092 176.5
[M+NH4]+ 320.22202 195.8
[M+K]+ 341.15136 172.8
[M+H-H2O]+ 285.18546 166.2
[M+HCOO]- 347.18640 182.3
[M+CH3COO]- 361.20205 181.9
[M+Na-2H]- 323.16287 172.1
[M]+ 302.18765 165.4
[M]- 302.18875 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