PubChemLite - Fluorometholone acetate (C24H31FO5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C

InChI

InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1

InChIKey

YRFXGQHBPBMFHW-SBTZIJSASA-N

Compound name

[(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate

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]+	419.22283	197.9
[M+Na]+	441.20477	204.5
[M+NH4]+	436.24937	209.1
[M+K]+	457.17871	194.3
[M-H]-	417.20827	196.5
[M+Na-2H]-	439.19022	200.3
[M]+	418.21500	198.7
[M]-	418.21610	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.22283

197.9

[M+Na]+

441.20477

204.5

[M+NH4]+

436.24937

209.1

[M+K]+

457.17871

194.3

[M-H]-

417.20827

196.5

[M+Na-2H]-

439.19022

200.3

[M]+

418.21500

198.7

[M]-

418.21610

198.7

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

Fluorometholone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe