CID 6917939

Tipredane

Structural Information

Molecular Formula
C22H31FO2S2
SMILES
CCS[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)SC
InChI
InChI=1S/C22H31FO2S2/c1-5-27-21(26-4)11-9-16-17-7-6-14-12-15(24)8-10-19(14,2)22(17,23)18(25)13-20(16,21)3/h8,10,12,16-18,25H,5-7,9,11,13H2,1-4H3/t16-,17-,18-,19-,20-,21+,22-/m0/s1
InChIKey
DXEXNWDGDYUITL-FXSSSKFRSA-N
Compound name
(8S,9R,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

4528
Patents

410.17496 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.18224 189.8
[M+Na]+ 433.16418 197.0
[M+NH4]+ 428.20878 203.8
[M+K]+ 449.13812 181.1
[M-H]- 409.16768 190.3
[M+Na-2H]- 431.14963 195.3
[M]+ 410.17441 192.5
[M]- 410.17551 192.5
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