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 209.2
[M+Na]+ 525.18929 215.7
[M-H]- 501.19279 207.3
[M+NH4]+ 520.23389 228.5
[M+K]+ 541.16323 210.7
[M+H-H2O]+ 485.19733 203.7
[M+HCOO]- 547.19827 207.3
[M+CH3COO]- 561.21392 239.0
[M+Na-2H]- 523.17474 206.9
[M]+ 502.19952 208.3
[M]- 502.20062 208.3
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.