PubChemLite - Chembl568660 (C24H29N7)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=C(C=CC=C2N1)CNCCC3=CN=CN3)C4CCCC5=C4N=CC=C5

InChI

InChI=1S/C24H29N7/c1-31(21-9-3-5-17-7-4-11-27-24(17)21)15-22-29-20-8-2-6-18(23(20)30-22)13-25-12-10-19-14-26-16-28-19/h2,4,6-8,11,14,16,21,25H,3,5,9-10,12-13,15H2,1H3,(H,26,28)(H,29,30)

InChIKey

FWOUHVFETOOCEE-UHFFFAOYSA-N

Compound name

N-[[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-1H-benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	416.25572	194.5
[M+Na]+	438.23766	199.4
[M-H]-	414.24116	198.4
[M+NH4]+	433.28226	201.7
[M+K]+	454.21160	191.0
[M+H-H2O]+	398.24570	182.1
[M+HCOO]-	460.24664	209.4
[M+CH3COO]-	474.26229	201.1
[M+Na-2H]-	436.22311	196.9
[M]+	415.24789	192.5
[M]-	415.24899	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.25572

194.5

[M+Na]+

438.23766

199.4

[M-H]-

414.24116

198.4

[M+NH4]+

433.28226

201.7

[M+K]+

454.21160

191.0

[M+H-H2O]+

398.24570

182.1

[M+HCOO]-

460.24664

209.4

[M+CH3COO]-

474.26229

201.1

[M+Na-2H]-

436.22311

196.9

[M]+

415.24789

192.5

[M]-

415.24899

192.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl568660

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe