CID 11317660

Ticabesone propionate

Structural Information

Molecular Formula
C25H32F2O5S
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)C=C[C@@]43C)F)F)O)C)C)C(=O)SC
InChI
InChI=1S/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
InChIKey
DRXCUKXWTNOXTD-CENSZEJFSA-N
Compound name
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

227
Patents

482.19385 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.20113 204.9
[M+Na]+ 505.18307 212.3
[M-H]- 481.18657 204.9
[M+NH4]+ 500.22767 225.2
[M+K]+ 521.15701 207.6
[M+H-H2O]+ 465.19111 200.1
[M+HCOO]- 527.19205 205.5
[M+CH3COO]- 541.20770 236.0
[M+Na-2H]- 503.16852 204.0
[M]+ 482.19330 206.4
[M]- 482.19440 206.4
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