CID 10095005

Prednisolone pivalate

Structural Information

Molecular Formula
C26H36O6
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)C(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C26H36O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h8,10,12,17-19,21,28,31H,6-7,9,11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1
InChIKey
PHEOVVDXTQVHAZ-XDANTLIUSA-N
Compound name
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

909
Patents

444.2512 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.25848 203.4
[M+Na]+ 467.24042 208.9
[M+NH4]+ 462.28502 212.8
[M+K]+ 483.21436 201.8
[M-H]- 443.24392 201.8
[M+Na-2H]- 465.22587 204.4
[M]+ 444.25065 203.8
[M]- 444.25175 203.8
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