CID 63019

Methylprednisolone aceponate

Structural Information

Molecular Formula
C27H36O7
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

compound 2d structure
7
Annotation Hits

73
References

3972
Patents

472.2461 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.25338 210.2
[M+Na]+ 495.23532 214.9
[M-H]- 471.23882 212.8
[M+NH4]+ 490.27992 227.9
[M+K]+ 511.20926 211.8
[M+H-H2O]+ 455.24336 205.6
[M+HCOO]- 517.24430 216.4
[M+CH3COO]- 531.25995 237.2
[M+Na-2H]- 493.22077 207.6
[M]+ 472.24555 211.8
[M]- 472.24665 211.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.