CID 44152032

3,3-ethylenedithiooestr-4-ene-3,17-dione, cyclic

Structural Information

Molecular Formula
C20H26O2S2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC5(C(=O)C[C@H]34)SCCS5
InChI
InChI=1S/C20H26O2S2/c1-19-7-6-13-14(16(19)4-5-17(19)21)3-2-12-11-20(23-8-9-24-20)18(22)10-15(12)13/h11,13-16H,2-10H2,1H3/t13-,14+,15-,16-,19-/m0/s1
InChIKey
ULASVUWQIDDGDH-SPCJURDBSA-N
Compound name
(8'R,9'S,10'R,13'S,14'S)-13'-methylspiro[1,3-dithiolane-2,3'-6,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-2',17'-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.13742 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14470 181.3
[M+Na]+ 385.12664 188.7
[M+NH4]+ 380.17124 195.0
[M+K]+ 401.10058 177.4
[M-H]- 361.13014 184.7
[M+Na-2H]- 383.11209 184.1
[M]+ 362.13687 184.5
[M]- 362.13797 184.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.