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
4
Annotation Hits

18
References

292
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

literature stripe

Patent stripe

patents stripe