CID 71587400

105613-90-9

Structural Information

Molecular Formula
C25H33F3O5S
SMILES
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)CC[C@@]43C)F)F)O)C)C)C(=O)SCF
InChI
InChI=1S/C25H33F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h9,13,15-16,18-19,30H,5-8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
InChIKey
JPFBGPYMGJGHGN-CENSZEJFSA-N
Compound name
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.20007 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.20735 212.8
[M+Na]+ 525.18929 215.4
[M+NH4]+ 520.23389 221.2
[M+K]+ 541.16323 204.6
[M-H]- 501.19279 207.7
[M+Na-2H]- 523.17474 212.7
[M]+ 502.19952 212.1
[M]- 502.20062 212.1
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.