CID 491354

Chembl351774

Structural Information

Molecular Formula
C26H25N3O3
SMILES
CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)COC4=CC=CC=C4C#N
InChI
InChI=1S/C26H25N3O3/c1-19-25(18-31-22-9-3-2-8-21(22)15-27)32-24-11-4-10-23(26(19)24)30-14-6-13-29-17-20-7-5-12-28-16-20/h2-5,7-12,16,29H,6,13-14,17-18H2,1H3
InChIKey
SQRNJYMMOSEYRI-UHFFFAOYSA-N
Compound name
2-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.1896 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.19688 206.8
[M+Na]+ 450.17882 216.6
[M-H]- 426.18232 213.4
[M+NH4]+ 445.22342 214.6
[M+K]+ 466.15276 208.2
[M+H-H2O]+ 410.18686 189.1
[M+HCOO]- 472.18780 225.1
[M+CH3COO]- 486.20345 214.3
[M+Na-2H]- 448.16427 208.9
[M]+ 427.18905 207.5
[M]- 427.19015 207.5
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.