Chloroprednisone (C21H25ClO5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)Cl

InChI

InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,23,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,18+,19-,20-,21-/m0/s1

InChIKey

NPSLCOWKFFNQKK-ZPSUVKRCSA-N

Compound name

(6S,8S,9S,10R,13S,14S,17R)-6-chloro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[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]+	393.146316	188.4
[M+Na]+	415.128258	197.3
[M-H]-	391.131764	191.3
[M+NH4]+	410.172863	210.3
[M+K]+	431.102198	190.4
[M+H-H2O]+	375.136300	185.1
[M+HCOO]-	437.137241	192.9
[M+CH3COO]-	451.152891	216.8
[M+Na-2H]-	413.113706	189.1
[M]+	392.13849142	187.8
[M]-	392.13958858	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.146316

188.4

[M+Na]+

415.128258

197.3

[M-H]-

391.131764

191.3

[M+NH4]+

410.172863

210.3

[M+K]+

431.102198

190.4

[M+H-H2O]+

375.136300

185.1

[M+HCOO]-

437.137241

192.9

[M+CH3COO]-

451.152891

216.8

[M+Na-2H]-

413.113706

189.1

[M]+

392.13849142

187.8

[M]-

392.13958858

187.8

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

Chloroprednisone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe