PubChemLite - Cortisone (C21H28O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C

InChI

InChI=1S/C21H28O5/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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

InChIKey

MFYSYFVPBJMHGN-ZPOLXVRWSA-N

Compound name

(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[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]+	361.20094	185.4
[M+Na]+	383.18288	191.5
[M-H]-	359.18638	187.4
[M+NH4]+	378.22748	207.2
[M+K]+	399.15682	186.2
[M+H-H2O]+	343.19092	180.8
[M+HCOO]-	405.19186	192.5
[M+CH3COO]-	419.20751	212.4
[M+Na-2H]-	381.16833	185.8
[M]+	360.19311	180.6
[M]-	360.19421	180.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.20094

185.4

[M+Na]+

383.18288

191.5

[M-H]-

359.18638

187.4

[M+NH4]+

378.22748

207.2

[M+K]+

399.15682

186.2

[M+H-H2O]+

343.19092

180.8

[M+HCOO]-

405.19186

192.5

[M+CH3COO]-

419.20751

212.4

[M+Na-2H]-

381.16833

185.8

[M]+

360.19311

180.6

[M]-

360.19421

180.6

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

Cortisone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe