PubChemLite - Prednisone acetate (C23H28O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)O

InChI

InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1

InChIKey

MOVRKLZUVNCBIP-RFZYENFJSA-N

Compound name

[2-[(8S,9S,10R,13S,14S,17R)-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]+	401.19588	192.8
[M+Na]+	423.17782	199.1
[M-H]-	399.18132	196.1
[M+NH4]+	418.22242	213.5
[M+K]+	439.15176	195.0
[M+H-H2O]+	383.18586	187.8
[M+HCOO]-	445.18680	201.5
[M+CH3COO]-	459.20245	221.8
[M+Na-2H]-	421.16327	193.0
[M]+	400.18805	191.9
[M]-	400.18915	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.19588

192.8

[M+Na]+

423.17782

199.1

[M-H]-

399.18132

196.1

[M+NH4]+

418.22242

213.5

[M+K]+

439.15176

195.0

[M+H-H2O]+

383.18586

187.8

[M+HCOO]-

445.18680

201.5

[M+CH3COO]-

459.20245

221.8

[M+Na-2H]-

421.16327

193.0

[M]+

400.18805

191.9

[M]-

400.18915

191.9

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

Prednisone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe