CID 9959718

Chembl1089434

Structural Information

Molecular Formula
C31H32N6
SMILES
C1CC(C2=C(C1)C=CC=N2)N(CC3=CC=C(C=C3)CNCC4=CC=CC=N4)CC5=NC6=CC=CC=C6N5
InChI
InChI=1S/C31H32N6/c1-2-11-28-27(10-1)35-30(36-28)22-37(29-12-5-7-25-8-6-18-34-31(25)29)21-24-15-13-23(14-16-24)19-32-20-26-9-3-4-17-33-26/h1-4,6,8-11,13-18,29,32H,5,7,12,19-22H2,(H,35,36)
InChIKey
YPTODVXKEJXEET-UHFFFAOYSA-N
Compound name
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

112
Patents

488.26886 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.27614 213.2
[M+Na]+ 511.25808 216.3
[M-H]- 487.26158 220.7
[M+NH4]+ 506.30268 216.2
[M+K]+ 527.23202 206.2
[M+H-H2O]+ 471.26612 197.9
[M+HCOO]- 533.26706 227.9
[M+CH3COO]- 547.28271 218.1
[M+Na-2H]- 509.24353 217.6
[M]+ 488.26831 210.2
[M]- 488.26941 210.2
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.