CID 92687

3-methoxyandrosta-3,5-dien-17-one

Structural Information

Molecular Formula
C20H28O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CCC(=C4)OC)C
InChI
InChI=1S/C20H28O2/c1-19-10-8-14(22-3)12-13(19)4-5-15-16-6-7-18(21)20(16,2)11-9-17(15)19/h4,12,15-17H,5-11H2,1-3H3/t15-,16-,17-,19-,20-/m0/s1
InChIKey
WSIQEGIPGPEMTC-TXTPUJOMSA-N
Compound name
(8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

300.20892 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 175.1
[M+Na]+ 323.19814 185.8
[M+NH4]+ 318.24274 188.3
[M+K]+ 339.17208 175.4
[M-H]- 299.20164 178.5
[M+Na-2H]- 321.18359 178.9
[M]+ 300.20837 177.9
[M]- 300.20947 177.9
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