PubChemLite - Delta(6)-prednisone (C21H24O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C=CC4=CC(=O)C=C[C@]34C

InChI

InChI=1S/C21H24O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-15,18,22,26H,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

InChIKey

GEGKXSCVRMKKIM-ZPOLXVRWSA-N

Compound name

(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione

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]+	357.16966	183.0
[M+Na]+	379.15160	191.1
[M-H]-	355.15510	186.0
[M+NH4]+	374.19620	205.2
[M+K]+	395.12554	185.6
[M+H-H2O]+	339.15964	178.1
[M+HCOO]-	401.16058	193.2
[M+CH3COO]-	415.17623	211.5
[M+Na-2H]-	377.13705	185.3
[M]+	356.16183	181.1
[M]-	356.16293	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.16966

183.0

[M+Na]+

379.15160

191.1

[M-H]-

355.15510

186.0

[M+NH4]+

374.19620

205.2

[M+K]+

395.12554

185.6

[M+H-H2O]+

339.15964

178.1

[M+HCOO]-

401.16058

193.2

[M+CH3COO]-

415.17623

211.5

[M+Na-2H]-

377.13705

185.3

[M]+

356.16183

181.1

[M]-

356.16293

181.1

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

Delta(6)-prednisone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe