CID 171118802

18-oxo-dihydrocortisol

Structural Information

Molecular Formula
C21H30O6
SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C=O)O
InChI
InChI=1S/C21H30O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h11-12,14-16,18,22,25,27H,2-10H2,1H3/t12-,14+,15+,16+,18-,19+,20-,21+/m1/s1
InChIKey
BTTLJNRZXYMCBD-RYZABUCPSA-N
Compound name
(5R,8S,9S,10S,11S,13R,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.20422 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.21150 189.9
[M+Na]+ 401.19344 194.4
[M-H]- 377.19694 189.8
[M+NH4]+ 396.23804 210.0
[M+K]+ 417.16738 189.2
[M+H-H2O]+ 361.20148 185.8
[M+HCOO]- 423.20242 194.0
[M+CH3COO]- 437.21807 213.1
[M+Na-2H]- 399.17889 189.5
[M]+ 378.20367 183.5
[M]- 378.20477 183.5
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.