PubChemLite - Methylprednisolone acetate (C24H32O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O

InChI

InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1

InChIKey

PLBHSZGDDKCEHR-LFYFAGGJSA-N

Compound name

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

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	197.9
[M+Na]+	439.20910	204.0
[M-H]-	415.21260	200.0
[M+NH4]+	434.25370	217.7
[M+K]+	455.18304	199.7
[M+H-H2O]+	399.21714	193.6
[M+HCOO]-	461.21808	204.5
[M+CH3COO]-	475.23373	224.6
[M+Na-2H]-	437.19455	196.8
[M]+	416.21933	196.8
[M]-	416.22043	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.22716

197.9

[M+Na]+

439.20910

204.0

[M-H]-

415.21260

200.0

[M+NH4]+

434.25370

217.7

[M+K]+

455.18304

199.7

[M+H-H2O]+

399.21714

193.6

[M+HCOO]-

461.21808

204.5

[M+CH3COO]-

475.23373

224.6

[M+Na-2H]-

437.19455

196.8

[M]+

416.21933

196.8

[M]-

416.22043

196.8

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

Methylprednisolone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe