PubChemLite - Schembl4936679 (C27H32N6)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=CC=CC=C2N1CCCNCC3=CC=CC=N3)C4CCCC5=C4N=CC=C5

InChI

InChI=1S/C27H32N6/c1-32(25-14-6-9-21-10-7-17-30-27(21)25)20-26-31-23-12-2-3-13-24(23)33(26)18-8-15-28-19-22-11-4-5-16-29-22/h2-5,7,10-13,16-17,25,28H,6,8-9,14-15,18-20H2,1H3

InChIKey

ZPPFIEZIZKYHFC-UHFFFAOYSA-N

Compound name

N-methyl-N-[[1-[3-(pyridin-2-ylmethylamino)propyl]benzimidazol-2-yl]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]+	441.27614	206.5
[M+Na]+	463.25808	210.8
[M-H]-	439.26158	212.7
[M+NH4]+	458.30268	213.1
[M+K]+	479.23202	202.7
[M+H-H2O]+	423.26612	192.1
[M+HCOO]-	485.26706	223.2
[M+CH3COO]-	499.28271	213.0
[M+Na-2H]-	461.24353	210.7
[M]+	440.26831	206.8
[M]-	440.26941	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.27614

206.5

[M+Na]+

463.25808

210.8

[M-H]-

439.26158

212.7

[M+NH4]+

458.30268

213.1

[M+K]+

479.23202

202.7

[M+H-H2O]+

423.26612

192.1

[M+HCOO]-

485.26706

223.2

[M+CH3COO]-

499.28271

213.0

[M+Na-2H]-

461.24353

210.7

[M]+

440.26831

206.8

[M]-

440.26941

206.8

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

Schembl4936679

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe