CID 491355

Chembl155469

Structural Information

Molecular Formula
C26H25N3O3
SMILES
CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)COC4=CC=C(C=C4)C#N
InChI
InChI=1S/C26H25N3O3/c1-19-25(18-31-22-10-8-20(15-27)9-11-22)32-24-7-2-6-23(26(19)24)30-14-4-13-29-17-21-5-3-12-28-16-21/h2-3,5-12,16,29H,4,13-14,17-18H2,1H3
InChIKey
OSAYRUAPWAQEJW-UHFFFAOYSA-N
Compound name
4-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
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

patents stripe