CID 65601

Almestrone

Structural Information

Molecular Formula
C19H24O2
SMILES
C[C@@H]1CC2=C(C=CC(=C2)O)[C@@H]3[C@@H]1[C@@H]4CCC(=O)[C@]4(CC3)C
InChI
InChI=1S/C19H24O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h3-4,10-11,15-16,18,20H,5-9H2,1-2H3/t11-,15-,16+,18-,19+/m1/s1
InChIKey
JUAJXSMWFOFDFC-MNHDCVOLSA-N
Compound name
(7R,8R,9S,13S,14S)-3-hydroxy-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

284.17764 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.18492 168.2
[M+Na]+ 307.16686 179.9
[M+NH4]+ 302.21146 179.9
[M+K]+ 323.14080 171.8
[M-H]- 283.17036 171.5
[M+Na-2H]- 305.15231 171.1
[M]+ 284.17709 171.0
[M]- 284.17819 171.0
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