CID 5284535

Cloprednol

Structural Information

Molecular Formula
C21H25ClO5
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C=C(C4=CC(=O)C=C[C@]34C)Cl)O
InChI
InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20-,21-/m0/s1
InChIKey
YTJIBEDMAQUYSZ-FDNPDPBUSA-N
Compound name
(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

8711
Patents

392.13904 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14632 186.3
[M+Na]+ 415.12826 195.8
[M+NH4]+ 410.17286 197.7
[M+K]+ 431.10220 186.4
[M-H]- 391.13176 186.4
[M+Na-2H]- 413.11371 189.1
[M]+ 392.13849 188.2
[M]- 392.13959 188.2
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