CID 104880

Androsta-1,4,6-triene-3,17-dione

Structural Information

Molecular Formula
C19H22O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C19H22O2/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/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKey
DKVSUQWCZQBWCP-QAGGRKNESA-N
Compound name
(8R,9S,10R,13S,14S)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

149
References

900
Patents

282.162 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.16928 168.4
[M+Na]+ 305.15122 180.4
[M+NH4]+ 300.19582 181.6
[M+K]+ 321.12516 169.9
[M-H]- 281.15472 171.8
[M+Na-2H]- 303.13667 173.3
[M]+ 282.16145 171.4
[M]- 282.16255 171.4
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