PubChemLite - Schembl4938569 (C29H35N5)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)C=CC=N2)N(CCC3=CC=CC=C3)CC4=NC5=CC=CC=C5N4CCCCN

InChI

InChI=1S/C29H35N5/c30-18-6-7-20-34-26-15-5-4-14-25(26)32-28(34)22-33(21-17-23-10-2-1-3-11-23)27-16-8-12-24-13-9-19-31-29(24)27/h1-5,9-11,13-15,19,27H,6-8,12,16-18,20-22,30H2

InChIKey

HVKJPDOKVCUJIJ-UHFFFAOYSA-N

Compound name

N-[[1-(4-aminobutyl)benzimidazol-2-yl]methyl]-N-(2-phenylethyl)-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]+	454.29653	211.5
[M+Na]+	476.27847	215.0
[M-H]-	452.28197	218.1
[M+NH4]+	471.32307	218.7
[M+K]+	492.25241	206.4
[M+H-H2O]+	436.28651	197.6
[M+HCOO]-	498.28745	228.3
[M+CH3COO]-	512.30310	217.7
[M+Na-2H]-	474.26392	213.6
[M]+	453.28870	211.0
[M]-	453.28980	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.29653

211.5

[M+Na]+

476.27847

215.0

[M-H]-

452.28197

218.1

[M+NH4]+

471.32307

218.7

[M+K]+

492.25241

206.4

[M+H-H2O]+

436.28651

197.6

[M+HCOO]-

498.28745

228.3

[M+CH3COO]-

512.30310

217.7

[M+Na-2H]-

474.26392

213.6

[M]+

453.28870

211.0

[M]-

453.28980

211.0

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

Schembl4938569

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe