CID 46204212

Chembl1092629

Structural Information

Molecular Formula
C21H25N5O
SMILES
C1CC(C2=C(C1)C=CC=N2)N(CC3=NC4=CC=CC=C4N3)C(=O)CCCN
InChI
InChI=1S/C21H25N5O/c22-12-4-11-20(27)26(14-19-24-16-8-1-2-9-17(16)25-19)18-10-3-6-15-7-5-13-23-21(15)18/h1-2,5,7-9,13,18H,3-4,6,10-12,14,22H2,(H,24,25)
InChIKey
CQYBSHWVZIXIKN-UHFFFAOYSA-N
Compound name
4-amino-N-(1H-benzimidazol-2-ylmethyl)-N-(5,6,7,8-tetrahydroquinolin-8-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.2059 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.21318 185.0
[M+Na]+ 386.19512 189.6
[M-H]- 362.19862 188.3
[M+NH4]+ 381.23972 195.7
[M+K]+ 402.16906 183.4
[M+H-H2O]+ 346.20316 174.0
[M+HCOO]- 408.20410 201.7
[M+CH3COO]- 422.21975 192.9
[M+Na-2H]- 384.18057 188.6
[M]+ 363.20535 182.8
[M]- 363.20645 182.8
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

No patent data available for this compound.