CID 9865442

Loteprednol

Structural Information

Molecular Formula
C21H27ClO5
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)OCCl)O)CCC4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1
InChIKey
YPZVAYHNBBHPTO-MXRBDKCISA-N
Compound name
chloromethyl (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]phenanthrene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

177
References

8348
Patents

394.1547 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16198 188.4
[M+Na]+ 417.14392 197.1
[M+NH4]+ 412.18852 200.0
[M+K]+ 433.11786 187.4
[M-H]- 393.14742 188.7
[M+Na-2H]- 415.12937 191.0
[M]+ 394.15415 190.2
[M]- 394.15525 190.2
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