CID 53378635

1219174-94-3

Structural Information

Molecular Formula
C25H29F3O5S
SMILES
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(CC(=O)[C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)C)C)C(=O)SCF
InChI
InChI=1S/C25H29F3O5S/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/h6-7,9,13,15-16,18H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,22+,23+,24+,25+/m1/s1
InChIKey
RGGLGWLQXMGICO-HOERUVBCSA-N
Compound name
[(6S,8S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

498.1688 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.17608 212.3
[M+Na]+ 521.15802 216.3
[M+NH4]+ 516.20262 220.8
[M+K]+ 537.13196 204.9
[M-H]- 497.16152 207.7
[M+Na-2H]- 519.14347 213.3
[M]+ 498.16825 212.0
[M]- 498.16935 212.0
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

patents stripe