PubChemLite - Fluclorolone acetonide (C24H29Cl2FO5)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)Cl)Cl

InChI

InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1

InChIKey

NJNWEGFJCGYWQT-VSXGLTOVSA-N

Compound name

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

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]+	487.14488	197.8
[M+Na]+	509.12682	205.9
[M+NH4]+	504.17142	211.1
[M+K]+	525.10076	195.5
[M-H]-	485.13032	199.2
[M+Na-2H]-	507.11227	199.9
[M]+	486.13705	200.5
[M]-	486.13815	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.14488

197.8

[M+Na]+

509.12682

205.9

[M+NH4]+

504.17142

211.1

[M+K]+

525.10076

195.5

[M-H]-

485.13032

199.2

[M+Na-2H]-

507.11227

199.9

[M]+

486.13705

200.5

[M]-

486.13815

200.5

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

Fluclorolone acetonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe