CID 11531533

Chembl578989

Structural Information

Molecular Formula
C23H28N6O
SMILES
CN(CC1=NC2=C(C=CC=C2N1)C(=O)N3CCNCC3)C4CCCC5=C4N=CC=C5
InChI
InChI=1S/C23H28N6O/c1-28(19-9-2-5-16-6-4-10-25-21(16)19)15-20-26-18-8-3-7-17(22(18)27-20)23(30)29-13-11-24-12-14-29/h3-4,6-8,10,19,24H,2,5,9,11-15H2,1H3,(H,26,27)
InChIKey
UZYUJPSWCDMVEI-UHFFFAOYSA-N
Compound name
[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]-piperazin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

404.23245 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.23973 196.3
[M+Na]+ 427.22167 199.4
[M-H]- 403.22517 198.5
[M+NH4]+ 422.26627 201.6
[M+K]+ 443.19561 191.6
[M+H-H2O]+ 387.22971 183.1
[M+HCOO]- 449.23065 204.3
[M+CH3COO]- 463.24630 201.3
[M+Na-2H]- 425.20712 197.0
[M]+ 404.23190 189.1
[M]- 404.23300 189.1
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