CID 102178

21-deoxycortisone

Structural Information

Molecular Formula
C21H28O4
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
InChI
InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1
InChIKey
PUKLDDOGISCFCP-JSQCKWNTSA-N
Compound name
(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

15883
Patents

344.19876 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 181.9
[M+Na]+ 367.18798 188.6
[M-H]- 343.19148 185.3
[M+NH4]+ 362.23258 205.2
[M+K]+ 383.16192 183.2
[M+H-H2O]+ 327.19602 176.8
[M+HCOO]- 389.19696 190.4
[M+CH3COO]- 403.21261 212.3
[M+Na-2H]- 365.17343 182.2
[M]+ 344.19821 177.2
[M]- 344.19931 177.2
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

No patent data available for this compound.