CID 491344

Chembl345610

Structural Information

Molecular Formula
C26H28N2O2
SMILES
CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)CCC4=CC=CC=C4
InChI
InChI=1S/C26H28N2O2/c1-20-23(14-13-21-8-3-2-4-9-21)30-25-12-5-11-24(26(20)25)29-17-7-16-28-19-22-10-6-15-27-18-22/h2-6,8-12,15,18,28H,7,13-14,16-17,19H2,1H3
InChIKey
IFHSJXHCSOIBLN-UHFFFAOYSA-N
Compound name
3-[[3-methyl-2-(2-phenylethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

400.2151 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.22238 199.8
[M+Na]+ 423.20432 206.4
[M-H]- 399.20782 209.4
[M+NH4]+ 418.24892 210.2
[M+K]+ 439.17826 200.5
[M+H-H2O]+ 383.21236 188.8
[M+HCOO]- 445.21330 222.2
[M+CH3COO]- 459.22895 209.4
[M+Na-2H]- 421.18977 203.6
[M]+ 400.21455 205.3
[M]- 400.21565 205.3
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