CID 500952

Chembl170807

Structural Information

Molecular Formula
C25H25N3O3
SMILES
CC1=CN=C(C=C1)C(=O)C2=C(C3=C(O2)C=CC=C3OCCCNCC4=CN=CC=C4)C
InChI
InChI=1S/C25H25N3O3/c1-17-9-10-20(28-14-17)24(29)25-18(2)23-21(7-3-8-22(23)31-25)30-13-5-12-27-16-19-6-4-11-26-15-19/h3-4,6-11,14-15,27H,5,12-13,16H2,1-2H3
InChIKey
DRSIHXSBXYQZDQ-UHFFFAOYSA-N
Compound name
(5-methylpyridin-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

415.1896 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.19688 202.9
[M+Na]+ 438.17882 210.4
[M-H]- 414.18232 211.9
[M+NH4]+ 433.22342 211.2
[M+K]+ 454.15276 205.3
[M+H-H2O]+ 398.18686 191.4
[M+HCOO]- 460.18780 223.6
[M+CH3COO]- 474.20345 212.2
[M+Na-2H]- 436.16427 205.5
[M]+ 415.18905 209.1
[M]- 415.19015 209.1
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

No patent data available for this compound.