CID 21984983

Chembl1093008

Structural Information

Molecular Formula
C25H27N5
SMILES
C1CC(C2=C(C1)C=CC=N2)N(CC3=CC=CC=C3CN)CC4=NC5=CC=CC=C5N4
InChI
InChI=1S/C25H27N5/c26-15-19-7-1-2-8-20(19)16-30(17-24-28-21-11-3-4-12-22(21)29-24)23-13-5-9-18-10-6-14-27-25(18)23/h1-4,6-8,10-12,14,23H,5,9,13,15-17,26H2,(H,28,29)
InChIKey
KOUKIXMZFKLIHI-UHFFFAOYSA-N
Compound name
N-[[2-(aminomethyl)phenyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

397.22665 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.23393 193.4
[M+Na]+ 420.21587 198.4
[M-H]- 396.21937 199.7
[M+NH4]+ 415.26047 202.3
[M+K]+ 436.18981 190.0
[M+H-H2O]+ 380.22391 180.9
[M+HCOO]- 442.22485 210.3
[M+CH3COO]- 456.24050 200.8
[M+Na-2H]- 418.20132 197.4
[M]+ 397.22610 190.2
[M]- 397.22720 190.2
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.