PubChemLite - Clocortolone acetate (C24H30ClFO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)COC(=O)C)C)O)Cl)C)F

InChI

InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21-,22+,23+,24+/m1/s1

InChIKey

ARPLCFGLEYFDCN-CDACMRRYSA-N

Compound name

[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[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]+	453.18385	201.9
[M+Na]+	475.16579	210.4
[M-H]-	451.16929	204.4
[M+NH4]+	470.21039	222.2
[M+K]+	491.13973	204.1
[M+H-H2O]+	435.17383	197.7
[M+HCOO]-	497.17477	204.8
[M+CH3COO]-	511.19042	231.7
[M+Na-2H]-	473.15124	199.5
[M]+	452.17602	202.6
[M]-	452.17712	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.18385

201.9

[M+Na]+

475.16579

210.4

[M-H]-

451.16929

204.4

[M+NH4]+

470.21039

222.2

[M+K]+

491.13973

204.1

[M+H-H2O]+

435.17383

197.7

[M+HCOO]-

497.17477

204.8

[M+CH3COO]-

511.19042

231.7

[M+Na-2H]-

473.15124

199.5

[M]+

452.17602

202.6

[M]-

452.17712

202.6

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

Clocortolone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe