CID 11047056

16alpha-hydroxyprednisolone

Structural Information

Molecular Formula
C21H28O6
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,18+,19-,20-,21-/m0/s1
InChIKey
SEKYBDYVXDAYPY-ILNISADRSA-N
Compound name
(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-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
3
Annotation Hits

1
References

331
Patents

376.1886 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.19588 188.5
[M+Na]+ 399.17782 195.2
[M-H]- 375.18132 188.5
[M+NH4]+ 394.22242 208.7
[M+K]+ 415.15176 189.8
[M+H-H2O]+ 359.18586 184.8
[M+HCOO]- 421.18680 193.9
[M+CH3COO]- 435.20245 212.3
[M+Na-2H]- 397.16327 189.1
[M]+ 376.18805 184.5
[M]- 376.18915 184.5
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.