CID 5865

Prednisone

Structural Information

Molecular Formula
C21H26O5
SMILES
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
InChIKey
XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Compound name
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

48873
References

27744
Patents

358.178 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18528 184.2
[M+Na]+ 381.16722 191.3
[M-H]- 357.17072 186.7
[M+NH4]+ 376.21182 206.2
[M+K]+ 397.14116 185.9
[M+H-H2O]+ 341.17526 179.4
[M+HCOO]- 403.17620 192.8
[M+CH3COO]- 417.19185 212.0
[M+Na-2H]- 379.15267 185.5
[M]+ 358.17745 180.8
[M]- 358.17855 180.8
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

No patent data available for this compound.