CID 160531

Androst-5-ene-3,17-dione

Structural Information

Molecular Formula
C19H26O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CCC(=O)C4)C
InChI
InChI=1S/C19H26O2/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/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKey
SQGZFRITSMYKRH-QAGGRKNESA-N
Compound name
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

18
References

324
Patents

286.19327 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.20055 170.0
[M+Na]+ 309.18249 176.2
[M-H]- 285.18599 174.6
[M+NH4]+ 304.22709 194.3
[M+K]+ 325.15643 170.5
[M+H-H2O]+ 269.19053 163.5
[M+HCOO]- 331.19147 181.4
[M+CH3COO]- 345.20712 180.1
[M+Na-2H]- 307.16794 171.1
[M]+ 286.19272 163.5
[M]- 286.19382 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.