CID 156333

Nemonapride

Structural Information

Molecular Formula
C21H26ClN3O2
SMILES
C[C@@H]1[C@@H](CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl
InChI
InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1
InChIKey
KRVOJOCLBAAKSJ-RDTXWAMCSA-N
Compound name
N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

251
References

1803
Patents

387.17136 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.17864 195.2
[M+Na]+ 410.16058 201.2
[M-H]- 386.16408 203.4
[M+NH4]+ 405.20518 207.6
[M+K]+ 426.13452 195.0
[M+H-H2O]+ 370.16862 186.0
[M+HCOO]- 432.16956 212.1
[M+CH3COO]- 446.18521 225.0
[M+Na-2H]- 408.14603 193.1
[M]+ 387.17081 196.9
[M]- 387.17191 196.9
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