CID 45484644

Chembl568442

Structural Information

Molecular Formula
C21H28N6
SMILES
CN(CC1=NC2=C(C=CC=C2N1)CNCCN)C3CCCC4=C3N=CC=C4
InChI
InChI=1S/C21H28N6/c1-27(18-9-3-5-15-7-4-11-24-21(15)18)14-19-25-17-8-2-6-16(20(17)26-19)13-23-12-10-22/h2,4,6-8,11,18,23H,3,5,9-10,12-14,22H2,1H3,(H,25,26)
InChIKey
KZTWYBMMGBUMJF-UHFFFAOYSA-N
Compound name
N'-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.23755 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.24483 184.2
[M+Na]+ 387.22677 189.1
[M-H]- 363.23027 187.7
[M+NH4]+ 382.27137 195.1
[M+K]+ 403.20071 182.3
[M+H-H2O]+ 347.23481 173.1
[M+HCOO]- 409.23575 202.6
[M+CH3COO]- 423.25140 192.2
[M+Na-2H]- 385.21222 189.1
[M]+ 364.23700 181.9
[M]- 364.23810 181.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.