CID 57369834

Prednisone 21-aldehyde

Structural Information

Molecular Formula
C21H24O5
SMILES
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)C=O)O)CCC4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C21H24O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,11,14-15,18,26H,3-4,6,8,10H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
InChIKey
ZJGKMJHMOAPNRY-ZPOLXVRWSA-N
Compound name
2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

356.16238 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16966 183.8
[M+Na]+ 379.15160 192.2
[M+NH4]+ 374.19620 195.0
[M+K]+ 395.12554 182.8
[M-H]- 355.15510 184.0
[M+Na-2H]- 377.13705 186.5
[M]+ 356.16183 185.2
[M]- 356.16293 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe