CID 656804

Prednisolone hemisuccinate

Structural Information

Molecular Formula
C25H32O8
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1
InChIKey
APGDTXUMTIZLCJ-CGVGKPPMSA-N
Compound name
4-[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-oxoethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

139
References

4290
Patents

460.20972 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.21700 205.5
[M+Na]+ 483.19894 209.7
[M+NH4]+ 478.24354 213.2
[M+K]+ 499.17288 203.5
[M-H]- 459.20244 202.6
[M+Na-2H]- 481.18439 204.7
[M]+ 460.20917 205.0
[M]- 460.21027 205.0
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