PubChemLite - Fluprednisolone (C21H27FO5)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O

InChI

InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1

InChIKey

MYYIMZRZXIQBGI-HVIRSNARSA-N

Compound name

(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-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]+	379.19155	188.7
[M+Na]+	401.17349	196.1
[M-H]-	377.17699	188.7
[M+NH4]+	396.21809	209.6
[M+K]+	417.14743	190.2
[M+H-H2O]+	361.18153	183.7
[M+HCOO]-	423.18247	194.5
[M+CH3COO]-	437.19812	214.5
[M+Na-2H]-	399.15894	188.6
[M]+	378.18372	183.8
[M]-	378.18482	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.19155

188.7

[M+Na]+

401.17349

196.1

[M-H]-

377.17699

188.7

[M+NH4]+

396.21809

209.6

[M+K]+

417.14743

190.2

[M+H-H2O]+

361.18153

183.7

[M+HCOO]-

423.18247

194.5

[M+CH3COO]-

437.19812

214.5

[M+Na-2H]-

399.15894

188.6

[M]+

378.18372

183.8

[M]-

378.18482

183.8

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

Fluprednisolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe