PubChemLite - Fluprednidene acetate (C24H29FO6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O

InChI

InChI=1S/C24H29FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,17-19,28,30H,1,5-6,9,11-12H2,2-4H3/t17-,18-,19-,21-,22-,23-,24-/m0/s1

InChIKey

DEFOZIFYUBUHHU-IYQKUMFPSA-N

Compound name

[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-methylidene-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-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]+	433.20210	198.6
[M+Na]+	455.18404	206.3
[M-H]-	431.18754	199.6
[M+NH4]+	450.22864	219.5
[M+K]+	471.15798	201.1
[M+H-H2O]+	415.19208	193.9
[M+HCOO]-	477.19302	204.3
[M+CH3COO]-	491.20867	226.3
[M+Na-2H]-	453.16949	198.4
[M]+	432.19427	196.5
[M]-	432.19537	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.20210

198.6

[M+Na]+

455.18404

206.3

[M-H]-

431.18754

199.6

[M+NH4]+

450.22864

219.5

[M+K]+

471.15798

201.1

[M+H-H2O]+

415.19208

193.9

[M+HCOO]-

477.19302

204.3

[M+CH3COO]-

491.20867

226.3

[M+Na-2H]-

453.16949

198.4

[M]+

432.19427

196.5

[M]-

432.19537

196.5

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

Fluprednidene acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe