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]+ 364.213176 185.0
[M+Na]+ 386.195118 189.6
[M-H]- 362.198624 188.3
[M+NH4]+ 381.239723 195.7
[M+K]+ 402.169058 183.4
[M+H-H2O]+ 346.203160 174.0
[M+HCOO]- 408.204101 201.7
[M+CH3COO]- 422.219751 192.9
[M+Na-2H]- 384.180566 188.6
[M]+ 363.20535142 182.8
[M]- 363.20644858 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.