PubChemLite - Prednisolone 21-propionate (C24H32O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H32O6/c1-4-20(28)30-13-19(27)24(29)10-8-17-16-6-5-14-11-15(25)7-9-22(14,2)21(16)18(26)12-23(17,24)3/h7,9,11,16-18,21,26,29H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,21+,22-,23-,24-/m0/s1

InChIKey

KYJGQLUNABFGGK-RPPPWEFESA-N

Compound name

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

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]+	417.22716	199.4
[M+Na]+	439.20910	204.5
[M-H]-	415.21260	201.0
[M+NH4]+	434.25370	218.8
[M+K]+	455.18304	200.1
[M+H-H2O]+	399.21714	194.6
[M+HCOO]-	461.21808	205.9
[M+CH3COO]-	475.23373	223.2
[M+Na-2H]-	437.19455	198.6
[M]+	416.21933	197.8
[M]-	416.22043	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.22716

199.4

[M+Na]+

439.20910

204.5

[M-H]-

415.21260

201.0

[M+NH4]+

434.25370

218.8

[M+K]+

455.18304

200.1

[M+H-H2O]+

399.21714

194.6

[M+HCOO]-

461.21808

205.9

[M+CH3COO]-

475.23373

223.2

[M+Na-2H]-

437.19455

198.6

[M]+

416.21933

197.8

[M]-

416.22043

197.8

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

Prednisolone 21-propionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe