CID 45484638

Chembl577486

Structural Information

Molecular Formula
C24H30N6O
SMILES
CN1CCN(CC1)C(=O)C2=C3C(=CC=C2)NC(=N3)CN(C)C4CCCC5=C4N=CC=C5
InChI
InChI=1S/C24H30N6O/c1-28-12-14-30(15-13-28)24(31)18-8-4-9-19-23(18)27-21(26-19)16-29(2)20-10-3-6-17-7-5-11-25-22(17)20/h4-5,7-9,11,20H,3,6,10,12-16H2,1-2H3,(H,26,27)
InChIKey
HNEQUZWLILAGMA-UHFFFAOYSA-N
Compound name
(4-methylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

418.2481 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.25538 203.1
[M+Na]+ 441.23732 207.0
[M-H]- 417.24082 206.7
[M+NH4]+ 436.28192 208.7
[M+K]+ 457.21126 199.6
[M+H-H2O]+ 401.24536 189.4
[M+HCOO]- 463.24630 212.1
[M+CH3COO]- 477.26195 208.4
[M+Na-2H]- 439.22277 202.6
[M]+ 418.24755 198.1
[M]- 418.24865 198.1
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.