CID 510562

3-[3-methyl-2-[(3-methyl-2-nitro-phenoxy)methyl]benzofuran-4-yl]oxy-n-(3-pyridylmethyl)propan-1-amine

Structural Information

Molecular Formula
C26H27N3O5
SMILES
CC1=C(C(=CC=C1)OCC2=C(C3=C(O2)C=CC=C3OCCCNCC4=CN=CC=C4)C)[N+](=O)[O-]
InChI
InChI=1S/C26H27N3O5/c1-18-7-3-11-23(26(18)29(30)31)33-17-24-19(2)25-21(9-4-10-22(25)34-24)32-14-6-13-28-16-20-8-5-12-27-15-20/h3-5,7-12,15,28H,6,13-14,16-17H2,1-2H3
InChIKey
RVTSXKUILZNEQX-UHFFFAOYSA-N
Compound name
3-[[3-methyl-2-[(3-methyl-2-nitrophenoxy)methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

461.19507 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.20235 213.8
[M+Na]+ 484.18429 218.6
[M-H]- 460.18779 223.9
[M+NH4]+ 479.22889 220.4
[M+K]+ 500.15823 210.5
[M+H-H2O]+ 444.19233 206.5
[M+HCOO]- 506.19327 236.7
[M+CH3COO]- 520.20892 232.3
[M+Na-2H]- 482.16974 218.5
[M]+ 461.19452 219.7
[M]- 461.19562 219.7
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.