CID 56841042

Ipragratine

Structural Information

Molecular Formula
C20H29NO3
SMILES
CC(C)N1[C@@H]2CCC[C@H]1CC(C2)OC(=O)[C@@H](CO)C3=CC=CC=C3
InChI
InChI=1S/C20H29NO3/c1-14(2)21-16-9-6-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-4-3-5-8-15/h3-5,7-8,14,16-19,22H,6,9-13H2,1-2H3/t16-,17+,18?,19-/m0/s1
InChIKey
ANNPRBHGSWBYLD-SWDXFRIISA-N
Compound name
[(1S,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

331.21475 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.222026 181.7
[M+Na]+ 354.203968 182.7
[M-H]- 330.207474 182.7
[M+NH4]+ 349.248573 194.2
[M+K]+ 370.177908 179.4
[M+H-H2O]+ 314.212010 173.2
[M+HCOO]- 376.212951 191.1
[M+CH3COO]- 390.228601 210.4
[M+Na-2H]- 352.189416 180.4
[M]+ 331.21420142 177.3
[M]- 331.21529858 177.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.