CID 128526

Prednisolone 17-ethyl carbonate

Structural Information

Molecular Formula
C24H32O7
SMILES
CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)CO
InChI
InChI=1S/C24H32O7/c1-4-30-21(29)31-24(19(28)13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)20(16)18(27)12-23(17,24)3/h7,9,11,16-18,20,25,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,20+,22-,23-,24-/m0/s1
InChIKey
CWVNDXWCEADDCU-ZJUZSDNKSA-N
Compound name
ethyl [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

52
Patents

432.2148 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.22208 201.8
[M+Na]+ 455.20402 206.7
[M-H]- 431.20752 203.4
[M+NH4]+ 450.24862 220.5
[M+K]+ 471.17796 203.2
[M+H-H2O]+ 415.21206 197.0
[M+HCOO]- 477.21300 208.5
[M+CH3COO]- 491.22865 224.9
[M+Na-2H]- 453.18947 201.6
[M]+ 432.21425 201.6
[M]- 432.21535 201.6
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.