CID 127113

19-noraldosterone

Structural Information

Molecular Formula
C20H26O5
SMILES
C1C[C@@H]([C@@]2([C@@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@H](C2)O)C=O)C(=O)CO
InChI
InChI=1S/C20H26O5/c21-9-18(25)16-6-5-15-14-3-1-11-7-12(23)2-4-13(11)19(14)17(24)8-20(15,16)10-22/h7,10,13-17,19,21,24H,1-6,8-9H2/t13-,14-,15-,16+,17-,19+,20+/m0/s1
InChIKey
BIDXSZCVYXAGCG-CRGXURCLSA-N
Compound name
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

1
Patents

346.178 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.18528 182.0
[M+Na]+ 369.16722 189.0
[M+NH4]+ 364.21182 190.4
[M+K]+ 385.14116 183.8
[M-H]- 345.17072 181.9
[M+Na-2H]- 367.15267 180.4
[M]+ 346.17745 182.6
[M]- 346.17855 182.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe