PubChemLite - Ticabesone propionate (C25H32F2O5S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	483.20113	209.4
[M+Na]+	505.18307	214.1
[M+NH4]+	500.22767	219.3
[M+K]+	521.15701	202.6
[M-H]-	481.18657	206.1
[M+Na-2H]-	503.16852	211.1
[M]+	482.19330	209.8
[M]-	482.19440	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.20113

209.4

[M+Na]+

505.18307

214.1

[M+NH4]+

500.22767

219.3

[M+K]+

521.15701

202.6

[M-H]-

481.18657

206.1

[M+Na-2H]-

503.16852

211.1

[M]+

482.19330

209.8

[M]-

482.19440

209.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ticabesone propionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe