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

35
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 201.4
[M+Na]+ 455.20402 207.1
[M+NH4]+ 450.24862 210.6
[M+K]+ 471.17796 199.4
[M-H]- 431.20752 199.9
[M+Na-2H]- 453.18947 201.9
[M]+ 432.21425 201.7
[M]- 432.21535 201.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe