CID 57050

Atamestane

Structural Information

Molecular Formula
C20H26O2
SMILES
CC1=CC(=O)C=C2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C)C
InChI
InChI=1S/C20H26O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10-11,15-17H,4-9H2,1-3H3/t15-,16-,17-,19-,20-/m0/s1
InChIKey
PEPMWUSGRKINHX-TXTPUJOMSA-N
Compound name
(8R,9S,10S,13S,14S)-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

43
References

19266
Patents

298.19327 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.20055 172.1
[M+Na]+ 321.18249 179.7
[M-H]- 297.18599 177.3
[M+NH4]+ 316.22709 196.4
[M+K]+ 337.15643 173.8
[M+H-H2O]+ 281.19053 165.8
[M+HCOO]- 343.19147 184.6
[M+CH3COO]- 357.20712 182.7
[M+Na-2H]- 319.16794 173.2
[M]+ 298.19272 167.8
[M]- 298.19382 167.8
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