Fluprednisolone acetate (C23H29FO6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)F)O)C)O

InChI

InChI=1S/C23H29FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17-18,20,27,29H,5,7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1

InChIKey

CYMBAKFTWRNHPS-APRQOCPKSA-N

Compound name

[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-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]+	421.202096	197.4
[M+Na]+	443.184038	204.0
[M-H]-	419.187544	198.3
[M+NH4]+	438.228643	216.9
[M+K]+	459.157978	199.4
[M+H-H2O]+	403.192080	192.2
[M+HCOO]-	465.193021	203.2
[M+CH3COO]-	479.208671	224.3
[M+Na-2H]-	441.169486	196.1
[M]+	420.19427142	194.9
[M]-	420.19536858	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.202096

197.4

[M+Na]+

443.184038

204.0

[M-H]-

419.187544

198.3

[M+NH4]+

438.228643

216.9

[M+K]+

459.157978

199.4

[M+H-H2O]+

403.192080

192.2

[M+HCOO]-

465.193021

203.2

[M+CH3COO]-

479.208671

224.3

[M+Na-2H]-

441.169486

196.1

[M]+

420.19427142

194.9

[M]-

420.19536858

194.9

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

Fluprednisolone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe