PubChemLite - Chloroprednisone acetate (C23H27ClO6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)Cl)C)O

InChI

InChI=1S/C23H27ClO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17,20,29H,5,7,9-11H2,1-3H3/t14-,15-,17-,20+,21-,22-,23-/m0/s1

InChIKey

RACDDTQBAFEERP-PLTZVPCUSA-N

Compound name

[2-[(6S,8S,9S,10R,13S,14S,17R)-6-chloro-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-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]+	435.15691	196.6
[M+Na]+	457.13885	204.6
[M-H]-	433.14235	200.3
[M+NH4]+	452.18345	217.2
[M+K]+	473.11279	199.1
[M+H-H2O]+	417.14689	193.1
[M+HCOO]-	479.14783	201.2
[M+CH3COO]-	493.16348	226.6
[M+Na-2H]-	455.12430	196.2
[M]+	434.14908	198.5
[M]-	434.15018	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.15691

196.6

[M+Na]+

457.13885

204.6

[M-H]-

433.14235

200.3

[M+NH4]+

452.18345

217.2

[M+K]+

473.11279

199.1

[M+H-H2O]+

417.14689

193.1

[M+HCOO]-

479.14783

201.2

[M+CH3COO]-

493.16348

226.6

[M+Na-2H]-

455.12430

196.2

[M]+

434.14908

198.5

[M]-

434.15018

198.5

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

Chloroprednisone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe