PubChemLite - Fluocinonide (C26H32F2O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C

InChI

InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1

InChIKey

WJOHZNCJWYWUJD-IUGZLZTKSA-N

Compound name

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 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]+	495.21888	209.8
[M+Na]+	517.20082	213.7
[M+NH4]+	512.24542	220.0
[M+K]+	533.17476	205.7
[M-H]-	493.20432	208.1
[M+Na-2H]-	515.18627	209.0
[M]+	494.21105	210.1
[M]-	494.21215	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.21888

209.8

[M+Na]+

517.20082

213.7

[M+NH4]+

512.24542

220.0

[M+K]+

533.17476

205.7

[M-H]-

493.20432

208.1

[M+Na-2H]-

515.18627

209.0

[M]+

494.21105

210.1

[M]-

494.21215

210.1

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

Fluocinonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe