CID 491345

Chembl346363

Structural Information

Molecular Formula
C25H26N2O3
SMILES
CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)COC4=CC=CC=C4
InChI
InChI=1S/C25H26N2O3/c1-19-24(18-29-21-9-3-2-4-10-21)30-23-12-5-11-22(25(19)23)28-15-7-14-27-17-20-8-6-13-26-16-20/h2-6,8-13,16,27H,7,14-15,17-18H2,1H3
InChIKey
XRSZBEBZIUYDQX-UHFFFAOYSA-N
Compound name
3-[[3-methyl-2-(phenoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

402.19434 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.20162 198.0
[M+Na]+ 425.18356 204.8
[M-H]- 401.18706 207.8
[M+NH4]+ 420.22816 208.2
[M+K]+ 441.15750 199.9
[M+H-H2O]+ 385.19160 187.0
[M+HCOO]- 447.19254 220.9
[M+CH3COO]- 461.20819 207.9
[M+Na-2H]- 423.16901 202.5
[M]+ 402.19379 204.6
[M]- 402.19489 204.6
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