CID 21679441

11-deoxy prednisolone

Structural Information

Molecular Formula
C21H28O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h5,8,11,15-17,22,25H,3-4,6-7,9-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
InChIKey
BVAYTJBBDODANA-OBQKJFGGSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

344.19876 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 183.5
[M+Na]+ 367.18798 191.4
[M+NH4]+ 362.23258 195.5
[M+K]+ 383.16192 181.7
[M-H]- 343.19148 184.2
[M+Na-2H]- 365.17343 186.3
[M]+ 344.19821 185.0
[M]- 344.19931 185.0
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