PubChemLite - Methyl prednisolonate (C22H28O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H28O6/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-17,24,27H,4-5,7,9,11H2,1-3H3/t14-,15-,16-,17+,20-,21-,22-/m0/s1

InChIKey

BYJMCPXILLQHFX-XWEMDTDISA-N

Compound name

methyl 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-oxoacetate

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]+	389.19588	190.5
[M+Na]+	411.17782	197.2
[M+NH4]+	406.22242	200.7
[M+K]+	427.15176	189.4
[M-H]-	387.18132	189.7
[M+Na-2H]-	409.16327	191.9
[M]+	388.18805	191.2
[M]-	388.18915	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.19588

190.5

[M+Na]+

411.17782

197.2

[M+NH4]+

406.22242

200.7

[M+K]+

427.15176

189.4

[M-H]-

387.18132

189.7

[M+Na-2H]-

409.16327

191.9

[M]+

388.18805

191.2

[M]-

388.18915

191.2

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

Methyl prednisolonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe