CID 165341814

1172576-96-3

Structural Information

Molecular Formula
C22H30OS2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5(CC[C@H]34)SCCS5
InChI
InChI=1S/C22H30OS2/c1-3-21(23)10-8-19-18-5-4-15-14-22(24-12-13-25-22)11-7-16(15)17(18)6-9-20(19,21)2/h1,14,16-19,23H,4-13H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKey
JONREGJKTQJSJM-XUDSTZEESA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.1738 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18108 198.3
[M+Na]+ 397.16302 210.0
[M-H]- 373.16652 202.1
[M+NH4]+ 392.20762 221.3
[M+K]+ 413.13696 195.7
[M+H-H2O]+ 357.17106 189.8
[M+HCOO]- 419.17200 194.5
[M+CH3COO]- 433.18765 205.1
[M+Na-2H]- 395.14847 196.4
[M]+ 374.17325 189.4
[M]- 374.17435 189.4
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.