CID 11509117

Chembl577255

Structural Information

Molecular Formula
C21H26N6O
SMILES
CN(CC1=NC2=C(C=CC=C2N1)C(=O)NCCN)C3CCCC4=C3N=CC=C4
InChI
InChI=1S/C21H26N6O/c1-27(17-9-2-5-14-6-4-11-23-19(14)17)13-18-25-16-8-3-7-15(20(16)26-18)21(28)24-12-10-22/h3-4,6-8,11,17H,2,5,9-10,12-13,22H2,1H3,(H,24,28)(H,25,26)
InChIKey
DWASOSKRUBULNA-UHFFFAOYSA-N
Compound name
N-(2-aminoethyl)-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

6
Patents

378.2168 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.22408 187.3
[M+Na]+ 401.20602 192.0
[M-H]- 377.20952 191.1
[M+NH4]+ 396.25062 197.4
[M+K]+ 417.17996 186.0
[M+H-H2O]+ 361.21406 176.5
[M+HCOO]- 423.21500 205.1
[M+CH3COO]- 437.23065 195.1
[M+Na-2H]- 399.19147 191.3
[M]+ 378.21625 185.1
[M]- 378.21735 185.1
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