CID 208934

Espatropate

Structural Information

Molecular Formula
C19H23N3O3
SMILES
C1CN2CCC1[C@H](C2)OC(=O)[C@](CO)(C3=CC=CC=C3)N4C=CN=C4
InChI
InChI=1S/C19H23N3O3/c23-13-19(22-11-8-20-14-22,16-4-2-1-3-5-16)18(24)25-17-12-21-9-6-15(17)7-10-21/h1-5,8,11,14-15,17,23H,6-7,9-10,12-13H2/t17-,19-/m0/s1
InChIKey
MDJOZYCYNUJABP-HKUYNNGSSA-N
Compound name
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

413
Patents

341.17395 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.181226 176.1
[M+Na]+ 364.163168 177.6
[M-H]- 340.166674 173.1
[M+NH4]+ 359.207773 189.9
[M+K]+ 380.137108 174.0
[M+H-H2O]+ 324.171210 167.3
[M+HCOO]- 386.172151 181.3
[M+CH3COO]- 400.187801 182.4
[M+Na-2H]- 362.148616 183.9
[M]+ 341.17340142 176.7
[M]- 341.17449858 176.7
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