CID 13472

Androsta-1,4-diene-3,17-dione

Structural Information

Molecular Formula
C19H24O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKey
LUJVUUWNAPIQQI-QAGGRKNESA-N
Compound name
(8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

168
References

1590
Patents

284.17764 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.18492 168.5
[M+Na]+ 307.16686 175.8
[M-H]- 283.17036 173.7
[M+NH4]+ 302.21146 193.1
[M+K]+ 323.14080 169.9
[M+H-H2O]+ 267.17490 162.0
[M+HCOO]- 329.17584 181.5
[M+CH3COO]- 343.19149 179.2
[M+Na-2H]- 305.15231 170.7
[M]+ 284.17709 163.5
[M]- 284.17819 163.5
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.