CID 45484547

Chembl585565

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=CC=CC=C2N1CCCCCN)C3CCCC4=C3N=CC=C4

InChI

InChI=1S/C23H31N5/c1-27(21-13-7-9-18-10-8-15-25-23(18)21)17-22-26-19-11-3-4-12-20(19)28(22)16-6-2-5-14-24/h3-4,8,10-12,15,21H,2,5-7,9,13-14,16-17,24H2,1H3

InChIKey

HYADPBAFAIELQN-UHFFFAOYSA-N

Compound name

N-[[1-(5-aminopentyl)benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 5
Patents: 377.25793 Da
Monoisotopic Mass: 2.6
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]+	378.26521	193.3
[M+Na]+	400.24715	198.5
[M-H]-	376.25065	197.6
[M+NH4]+	395.29175	204.5
[M+K]+	416.22109	191.8
[M+H-H2O]+	360.25519	181.4
[M+HCOO]-	422.25613	211.2
[M+CH3COO]-	436.27178	201.3
[M+Na-2H]-	398.23260	196.1
[M]+	377.25738	193.7
[M]-	377.25848	193.7

Literature stripe

Patent stripe