CID 44275230

Chembl24362

Structural Information

Molecular Formula

C₂₃H₂₉NO₃

SMILES

CCOC(=O)CCC1=CC(=C(C=C1)C#CC2(CN3CCC2CC3)O)CC=C

InChI

InChI=1S/C23H29NO3/c1-3-5-20-16-18(7-9-22(25)27-4-2)6-8-19(20)10-13-23(26)17-24-14-11-21(23)12-15-24/h3,6,8,16,21,26H,1,4-5,7,9,11-12,14-15,17H2,2H3

InChIKey

FBPJEWKDFUWVKV-UHFFFAOYSA-N

Compound name

ethyl 3-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]-3-prop-2-enylphenyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 367.21475 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	368.222026	194.6
[M+Na]+	390.203968	201.3
[M-H]-	366.207474	190.1
[M+NH4]+	385.248573	209.6
[M+K]+	406.177908	189.2
[M+H-H2O]+	350.212010	181.9
[M+HCOO]-	412.212951	196.6
[M+CH3COO]-	426.228601	199.4
[M+Na-2H]-	388.189416	197.9
[M]+	367.21420142	191.5
[M]-	367.21529858	191.5

Literature stripe

literature stripe

Patent stripe

patents stripe