CID 101913093

6beta-hydroxyprednisone

Structural Information

Molecular Formula
C21H26O6
SMILES
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@H](C4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C21H26O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,22,24,27H,4,6,8-10H2,1-2H3/t12-,13-,15+,18+,19-,20-,21-/m0/s1
InChIKey
RBABUXAIODUPQG-WTCKOWDJSA-N
Compound name
(6R,8S,9S,10R,13S,14S,17R)-6,17-dihydroxy-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
2
Annotation Hits

0
References

0
Patents

374.17294 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18022 186.3
[M+Na]+ 397.16216 193.6
[M-H]- 373.16566 187.7
[M+NH4]+ 392.20676 207.2
[M+K]+ 413.13610 188.4
[M+H-H2O]+ 357.17020 182.3
[M+HCOO]- 419.17114 193.4
[M+CH3COO]- 433.18679 213.6
[M+Na-2H]- 395.14761 187.4
[M]+ 374.17239 183.3
[M]- 374.17349 183.3
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.