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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.22203 194.6
[M+Na]+ 390.20397 201.3
[M-H]- 366.20747 190.1
[M+NH4]+ 385.24857 209.6
[M+K]+ 406.17791 189.2
[M+H-H2O]+ 350.21201 181.9
[M+HCOO]- 412.21295 196.6
[M+CH3COO]- 426.22860 199.4
[M+Na-2H]- 388.18942 197.9
[M]+ 367.21420 191.5
[M]- 367.21530 191.5
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