PubChemLite - Methylprednisolone aceponate (C27H36O7)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)C)O)C)C(=O)COC(=O)C

InChI

InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1

InChIKey

DALKLAYLIPSCQL-YPYQNWSCSA-N

Compound name

[(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 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]+	473.25338	210.7
[M+Na]+	495.23532	216.3
[M+NH4]+	490.27992	219.4
[M+K]+	511.20926	208.8
[M-H]-	471.23882	209.2
[M+Na-2H]-	493.22077	210.7
[M]+	472.24555	211.0
[M]-	472.24665	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.25338

210.7

[M+Na]+

495.23532

216.3

[M+NH4]+

490.27992

219.4

[M+K]+

511.20926

208.8

[M-H]-

471.23882

209.2

[M+Na-2H]-

493.22077

210.7

[M]+

472.24555

211.0

[M]-

472.24665

211.0

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

Methylprednisolone aceponate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe