CID 45484567

Chembl576427

Structural Information

Molecular Formula
C22H28N6O
SMILES
CN(CC1=NC2=C(C=CC=C2N1)C(=O)NCCCN)C3CCCC4=C3N=CC=C4
InChI
InChI=1S/C22H28N6O/c1-28(18-10-2-6-15-7-4-12-24-20(15)18)14-19-26-17-9-3-8-16(21(17)27-19)22(29)25-13-5-11-23/h3-4,7-9,12,18H,2,5-6,10-11,13-14,23H2,1H3,(H,25,29)(H,26,27)
InChIKey
FWLUMBYTIIJUCR-UHFFFAOYSA-N
Compound name
N-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.23245 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.23973 191.5
[M+Na]+ 415.22167 195.7
[M-H]- 391.22517 195.1
[M+NH4]+ 410.26627 201.0
[M+K]+ 431.19561 189.6
[M+H-H2O]+ 375.22971 180.5
[M+HCOO]- 437.23065 208.9
[M+CH3COO]- 451.24630 198.9
[M+Na-2H]- 413.20712 195.0
[M]+ 392.23190 189.6
[M]- 392.23300 189.6
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.