CID 500951

Chembl355250

Structural Information

Molecular Formula
C24H23N3O3
SMILES
CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)C(=O)C4=CC=CC=N4
InChI
InChI=1S/C24H23N3O3/c1-17-22-20(29-14-6-12-26-16-18-7-5-11-25-15-18)9-4-10-21(22)30-24(17)23(28)19-8-2-3-13-27-19/h2-5,7-11,13,15,26H,6,12,14,16H2,1H3
InChIKey
KSMWRTSICDAGPU-UHFFFAOYSA-N
Compound name
[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

401.17395 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.18123 197.3
[M+Na]+ 424.16317 204.4
[M-H]- 400.16667 206.1
[M+NH4]+ 419.20777 205.9
[M+K]+ 440.13711 199.4
[M+H-H2O]+ 384.17121 185.8
[M+HCOO]- 446.17215 218.4
[M+CH3COO]- 460.18780 206.8
[M+Na-2H]- 422.14862 201.2
[M]+ 401.17340 202.8
[M]- 401.17450 202.8
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