CID 3408722

Nafadotride

Structural Information

Molecular Formula
C22H27N3O2
SMILES
CCCCN1CCCC1CNC(=O)C2=C(C3=CC=CC=C3C(=C2)C#N)OC
InChI
InChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)
InChIKey
IDZASIQMRGPBCQ-UHFFFAOYSA-N
Compound name
N-[(1-butylpyrrolidin-2-yl)methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

97
References

500
Patents

365.21033 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.21761 192.0
[M+Na]+ 388.19955 202.3
[M+NH4]+ 383.24415 195.4
[M+K]+ 404.17349 193.0
[M-H]- 364.20305 187.8
[M+Na-2H]- 386.18500 193.2
[M]+ 365.20978 191.3
[M]- 365.21088 191.3
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