CID 150910

Androsta-3,5-diene-7,17-dione

Structural Information

Molecular Formula
C19H24O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C=C4[C@@]3(CCC=C4)C
InChI
InChI=1S/C19H24O2/c1-18-9-4-3-5-12(18)11-15(20)17-13-6-7-16(21)19(13,2)10-8-14(17)18/h3,5,11,13-14,17H,4,6-10H2,1-2H3/t13-,14-,17-,18-,19-/m0/s1
InChIKey
VHDOTNMSJDQVEE-ZENYQMPMSA-N
Compound name
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

13
Patents

284.17764 Da
Monoisotopic Mass

3.2
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

literature stripe

Patent stripe

patents stripe