PubChemLite - Azeliragon (C32H38ClN3O2)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC(=CN1C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OCCCN(CC)CC

InChI

InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3

InChIKey

KJNNWYBAOPXVJY-UHFFFAOYSA-N

Compound name

3-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine

Related CIDs

2D Structure

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]+	532.27254	236.9
[M+Na]+	554.25448	241.7
[M-H]-	530.25798	247.0
[M+NH4]+	549.29908	242.0
[M+K]+	570.22842	233.7
[M+H-H2O]+	514.26252	222.9
[M+HCOO]-	576.26346	252.4
[M+CH3COO]-	590.27911	252.6
[M+Na-2H]-	552.23993	232.7
[M]+	531.26471	245.6
[M]-	531.26581	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.27254

236.9

[M+Na]+

554.25448

241.7

[M-H]-

530.25798

247.0

[M+NH4]+

549.29908

242.0

[M+K]+

570.22842

233.7

[M+H-H2O]+

514.26252

222.9

[M+HCOO]-

576.26346

252.4

[M+CH3COO]-

590.27911

252.6

[M+Na-2H]-

552.23993

232.7

[M]+

531.26471

245.6

[M]-

531.26581

245.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Azeliragon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe