CID 12951800

6-methyleneandrost-4-ene-3,17-dione

Structural Information

Molecular Formula
C20H26O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)CC[C@]34C
InChI
InChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11,14-16H,1,4-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
InChIKey
KQRGETZTRARSMA-DAELLWKTSA-N
Compound name
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

298.19327 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.20055 172.1
[M+Na]+ 321.18249 179.1
[M-H]- 297.18599 176.9
[M+NH4]+ 316.22709 196.2
[M+K]+ 337.15643 172.6
[M+H-H2O]+ 281.19053 166.0
[M+HCOO]- 343.19147 183.3
[M+CH3COO]- 357.20712 182.2
[M+Na-2H]- 319.16794 172.3
[M]+ 298.19272 165.7
[M]- 298.19382 165.7
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