Fluperolone (C22H29FO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H29FO5/c1-12(24)18(27)21(28)9-7-15-16-5-4-13-10-14(25)6-8-19(13,2)22(16,23)17(26)11-20(15,21)3/h6,8,10,12,15-17,24,26,28H,4-5,7,9,11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1

InChIKey

SLVCCRYLKTYUQP-DVTGEIKXSA-N

Compound name

(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-[(2S)-2-hydroxypropanoyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[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]+	393.207176	192.9
[M+Na]+	415.189118	200.0
[M-H]-	391.192624	192.8
[M+NH4]+	410.233723	214.8
[M+K]+	431.163058	194.6
[M+H-H2O]+	375.197160	188.3
[M+HCOO]-	437.198101	197.4
[M+CH3COO]-	451.213751	216.9
[M+Na-2H]-	413.174566	193.1
[M]+	392.19935142	188.0
[M]-	392.20044858	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.207176

192.9

[M+Na]+

415.189118

200.0

[M-H]-

391.192624

192.8

[M+NH4]+

410.233723

214.8

[M+K]+

431.163058

194.6

[M+H-H2O]+

375.197160

188.3

[M+HCOO]-

437.198101

197.4

[M+CH3COO]-

451.213751

216.9

[M+Na-2H]-

413.174566

193.1

[M]+

392.19935142

188.0

[M]-

392.20044858

188.0

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

Fluperolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe