PubChemLite - Fluprednidene (C22H27FO5)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CC(=C)[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C)F)O

InChI

InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19-,20-,21-,22-/m0/s1

InChIKey

YVHXHNGGPURVOS-SBTDHBFYSA-N

Compound name

(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-7,8,11,12,14,15-hexahydro-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]+	391.19155	190.5
[M+Na]+	413.17349	199.0
[M-H]-	389.17699	190.7
[M+NH4]+	408.21809	212.7
[M+K]+	429.14743	192.4
[M+H-H2O]+	373.18153	185.8
[M+HCOO]-	435.18247	196.1
[M+CH3COO]-	449.19812	216.6
[M+Na-2H]-	411.15894	191.4
[M]+	390.18372	185.9
[M]-	390.18482	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.19155

190.5

[M+Na]+

413.17349

199.0

[M-H]-

389.17699

190.7

[M+NH4]+

408.21809

212.7

[M+K]+

429.14743

192.4

[M+H-H2O]+

373.18153

185.8

[M+HCOO]-

435.18247

196.1

[M+CH3COO]-

449.19812

216.6

[M+Na-2H]-

411.15894

191.4

[M]+

390.18372

185.9

[M]-

390.18482

185.9

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

Fluprednidene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe