CID 46204209

Chembl1092596

Structural Information

Molecular Formula
C22H29N5
SMILES
C1CC(C2=C(C1)C=CC=N2)N(CCCCCN)CC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C22H29N5/c23-13-4-1-5-15-27(16-21-25-18-10-2-3-11-19(18)26-21)20-12-6-8-17-9-7-14-24-22(17)20/h2-3,7,9-11,14,20H,1,4-6,8,12-13,15-16,23H2,(H,25,26)
InChIKey
VPWALYHGDSWLPU-UHFFFAOYSA-N
Compound name
N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)pentane-1,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

363.2423 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.24958 186.2
[M+Na]+ 386.23152 190.6
[M-H]- 362.23502 189.1
[M+NH4]+ 381.27612 197.1
[M+K]+ 402.20546 183.4
[M+H-H2O]+ 346.23956 174.8
[M+HCOO]- 408.24050 203.2
[M+CH3COO]- 422.25615 193.9
[M+Na-2H]- 384.21697 190.3
[M]+ 363.24175 184.3
[M]- 363.24285 184.3
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