PubChemLite - Isoflupredone acetate (C23H29FO6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=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

InChI

InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1

InChIKey

ZOCUOMKMBMEYQV-GSLJADNHSA-N

Compound name

[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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]+	421.20210	197.5
[M+Na]+	443.18404	204.6
[M-H]-	419.18754	198.4
[M+NH4]+	438.22864	218.8
[M+K]+	459.15798	200.0
[M+H-H2O]+	403.19208	192.4
[M+HCOO]-	465.19302	203.4
[M+CH3COO]-	479.20867	222.7
[M+Na-2H]-	441.16949	198.1
[M]+	420.19427	195.3
[M]-	420.19537	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.20210

197.5

[M+Na]+

443.18404

204.6

[M-H]-

419.18754

198.4

[M+NH4]+

438.22864

218.8

[M+K]+

459.15798

200.0

[M+H-H2O]+

403.19208

192.4

[M+HCOO]-

465.19302

203.4

[M+CH3COO]-

479.20867

222.7

[M+Na-2H]-

441.16949

198.1

[M]+

420.19427

195.3

[M]-

420.19537

195.3

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

Isoflupredone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe