CID 139596369

Ns00077923

Structural Information

Molecular Formula
C20H26O2S2
SMILES
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC5(CC[C@H]34)SCCS5
InChI
InChI=1S/C20H26O2S2/c1-19-11-16(21)18-13-6-7-20(23-8-9-24-20)10-12(13)2-3-14(18)15(19)4-5-17(19)22/h10,13-15,18H,2-9,11H2,1H3/t13-,14-,15-,18+,19-/m0/s1
InChIKey
OCBKEBSOVHBPTP-QERJWTBHSA-N
Compound name
(8'S,9'S,10'R,13'S,14'S)-13'-methylspiro[1,3-dithiolane-2,3'-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11',17'-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.13742 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.144696 184.1
[M+Na]+ 385.126638 190.3
[M-H]- 361.130144 189.4
[M+NH4]+ 380.171243 208.1
[M+K]+ 401.100578 184.6
[M+H-H2O]+ 345.134680 180.6
[M+HCOO]- 407.135621 185.4
[M+CH3COO]- 421.151271 192.7
[M+Na-2H]- 383.112086 182.3
[M]+ 362.13687142 180.3
[M]- 362.13796858 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.