Meprednisone acetate (C24H30O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3C(=O)C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)C

InChI

InChI=1S/C24H30O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-22(15,3)21(17)19(27)11-23(18,4)24(13,29)20(28)12-30-14(2)25/h7-8,10,13,17-18,21,29H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,21+,22-,23-,24-/m0/s1

InChIKey

RZAMUHXEOMZXET-ABQXZQTJSA-N

Compound name

[2-[(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[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]+	415.211496	195.5
[M+Na]+	437.193438	202.2
[M-H]-	413.196944	198.9
[M+NH4]+	432.238043	215.9
[M+K]+	453.167378	198.0
[M+H-H2O]+	397.201480	190.8
[M+HCOO]-	459.202421	203.8
[M+CH3COO]-	473.218071	226.1
[M+Na-2H]-	435.178886	194.9
[M]+	414.20367142	195.4
[M]-	414.20476858	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.211496

195.5

[M+Na]+

437.193438

202.2

[M-H]-

413.196944

198.9

[M+NH4]+

432.238043

215.9

[M+K]+

453.167378

198.0

[M+H-H2O]+

397.201480

190.8

[M+HCOO]-

459.202421

203.8

[M+CH3COO]-

473.218071

226.1

[M+Na-2H]-

435.178886

194.9

[M]+

414.20367142

195.4

[M]-

414.20476858

195.4

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

Meprednisone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe