CID 46204210

Chembl1088916

Structural Information

Molecular Formula
C23H31N5
SMILES
C1CC(C2=C(C1)C=CC=N2)N(CCCCCCN)CC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C23H31N5/c24-14-5-1-2-6-16-28(17-22-26-19-11-3-4-12-20(19)27-22)21-13-7-9-18-10-8-15-25-23(18)21/h3-4,8,10-12,15,21H,1-2,5-7,9,13-14,16-17,24H2,(H,26,27)
InChIKey
CUOZNADPDYAGTE-UHFFFAOYSA-N
Compound name
N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)hexane-1,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

377.25793 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.26521 190.5
[M+Na]+ 400.24715 194.4
[M-H]- 376.25065 193.2
[M+NH4]+ 395.29175 200.8
[M+K]+ 416.22109 187.0
[M+H-H2O]+ 360.25519 178.9
[M+HCOO]- 422.25613 207.1
[M+CH3COO]- 436.27178 197.7
[M+Na-2H]- 398.23260 194.1
[M]+ 377.25738 188.9
[M]- 377.25848 188.9
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