PubChemLite - Prednisolone (C21H28O5)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O

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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

InChIKey

OIGNJSKKLXVSLS-VWUMJDOOSA-N

Compound name

(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

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	185.1
[M+Na]+	383.18288	192.3
[M+NH4]+	378.22748	196.1
[M+K]+	399.15682	183.7
[M-H]-	359.18638	184.8
[M+Na-2H]-	381.16833	186.8
[M]+	360.19311	186.1
[M]-	360.19421	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.20094

185.1

[M+Na]+

383.18288

192.3

[M+NH4]+

378.22748

196.1

[M+K]+

399.15682

183.7

[M-H]-

359.18638

184.8

[M+Na-2H]-

381.16833

186.8

[M]+

360.19311

186.1

[M]-

360.19421

186.1

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

Prednisolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe