CID 69996802

4-hydroxyestr-4-ene-3,17-dione

Structural Information

Molecular Formula
C18H24O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C(C(=O)CC[C@H]34)O
InChI
InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-12,14,21H,2-9H2,1H3/t10-,11-,12-,14+,18+/m1/s1
InChIKey
BCVWOEMXIUATAJ-ATYZGLLASA-N
Compound name
(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

288.17255 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17983 169.0
[M+Na]+ 311.16177 178.4
[M+NH4]+ 306.20637 179.8
[M+K]+ 327.13571 171.4
[M-H]- 287.16527 171.0
[M+Na-2H]- 309.14722 169.7
[M]+ 288.17200 170.8
[M]- 288.17310 170.8
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

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