CID 491342

Chembl155240

Structural Information

Molecular Formula
C25H25N3O3
SMILES
CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C25H25N3O3/c1-18-23-21(30-15-7-14-27-17-19-8-6-13-26-16-19)11-5-12-22(23)31-24(18)25(29)28-20-9-3-2-4-10-20/h2-6,8-13,16,27H,7,14-15,17H2,1H3,(H,28,29)
InChIKey
STNDLVAMIAXTQH-UHFFFAOYSA-N
Compound name
3-methyl-N-phenyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

415.1896 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.19688 200.5
[M+Na]+ 438.17882 206.4
[M-H]- 414.18232 210.5
[M+NH4]+ 433.22342 209.7
[M+K]+ 454.15276 201.6
[M+H-H2O]+ 398.18686 189.5
[M+HCOO]- 460.18780 223.7
[M+CH3COO]- 474.20345 209.8
[M+Na-2H]- 436.16427 204.8
[M]+ 415.18905 205.2
[M]- 415.19015 205.2
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