PubChemLite - Fluorogestone acetate (C23H31FO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1

InChIKey

JKQQZJHNUVDHKP-FQJIPJFPSA-N

Compound name

[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] 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]+	407.22283	195.1
[M+Na]+	429.20477	201.8
[M-H]-	405.20827	197.0
[M+NH4]+	424.24937	217.6
[M+K]+	445.17871	197.2
[M+H-H2O]+	389.21281	189.7
[M+HCOO]-	451.21375	200.9
[M+CH3COO]-	465.22940	223.0
[M+Na-2H]-	427.19022	194.7
[M]+	406.21500	191.6
[M]-	406.21610	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.22283

195.1

[M+Na]+

429.20477

201.8

[M-H]-

405.20827

197.0

[M+NH4]+

424.24937

217.6

[M+K]+

445.17871

197.2

[M+H-H2O]+

389.21281

189.7

[M+HCOO]-

451.21375

200.9

[M+CH3COO]-

465.22940

223.0

[M+Na-2H]-

427.19022

194.7

[M]+

406.21500

191.6

[M]-

406.21610

191.6

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

Fluorogestone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe