PubChemLite - Isoflupredone (C21H27FO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

InChIKey

WAIJIHDWAKJCBX-BULBTXNYSA-N

Compound name

(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-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]+	379.19155	189.0
[M+Na]+	401.17349	196.9
[M-H]-	377.17699	189.1
[M+NH4]+	396.21809	211.6
[M+K]+	417.14743	191.0
[M+H-H2O]+	361.18153	184.0
[M+HCOO]-	423.18247	194.9
[M+CH3COO]-	437.19812	213.0
[M+Na-2H]-	399.15894	190.7
[M]+	378.18372	184.4
[M]-	378.18482	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.19155

189.0

[M+Na]+

401.17349

196.9

[M-H]-

377.17699

189.1

[M+NH4]+

396.21809

211.6

[M+K]+

417.14743

191.0

[M+H-H2O]+

361.18153

184.0

[M+HCOO]-

423.18247

194.9

[M+CH3COO]-

437.19812

213.0

[M+Na-2H]-

399.15894

190.7

[M]+

378.18372

184.4

[M]-

378.18482

184.4

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

Isoflupredone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe