CID 489117

Chembl53257

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCCCNCC3=CN=CC=C3)C4CC4

InChI

InChI=1S/C23H26N2O4/c1-2-27-23(26)22-20(17-9-10-17)21-18(7-3-8-19(21)29-22)28-13-5-12-25-15-16-6-4-11-24-14-16/h3-4,6-8,11,14,17,25H,2,5,9-10,12-13,15H2,1H3

InChIKey

UYQSNRSISGNDIN-UHFFFAOYSA-N

Compound name

ethyl 3-cyclopropyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylate

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 13
Patents: 394.18927 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	395.19655	192.6
[M+Na]+	417.17849	200.8
[M-H]-	393.18199	202.8
[M+NH4]+	412.22309	199.0
[M+K]+	433.15243	196.3
[M+H-H2O]+	377.18653	183.5
[M+HCOO]-	439.18747	214.8
[M+CH3COO]-	453.20312	224.7
[M+Na-2H]-	415.16394	195.6
[M]+	394.18872	202.2
[M]-	394.18982	202.2

Literature stripe

Patent stripe