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 184.1
[M+Na]+ 385.12664 190.3
[M-H]- 361.13014 189.4
[M+NH4]+ 380.17124 208.1
[M+K]+ 401.10058 184.6
[M+H-H2O]+ 345.13468 180.6
[M+HCOO]- 407.13562 185.4
[M+CH3COO]- 421.15127 192.7
[M+Na-2H]- 383.11209 182.3
[M]+ 362.13687 180.3
[M]- 362.13797 180.3
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.