PubChemLite - Schembl4932542 (C28H35N7)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=CC=CC=C2N1C[C@H]3CCCN(C3)CC4=NC=CN4)[C@H]5CCCC6=C5N=CC=C6

InChI

InChI=1S/C28H35N7/c1-33(25-12-4-8-22-9-5-13-31-28(22)25)20-27-32-23-10-2-3-11-24(23)35(27)18-21-7-6-16-34(17-21)19-26-29-14-15-30-26/h2-3,5,9-11,13-15,21,25H,4,6-8,12,16-20H2,1H3,(H,29,30)/t21-,25-/m0/s1

InChIKey

CGSWUZHHBXFQBH-OFVILXPXSA-N

Compound name

(8S)-N-[[1-[[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]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]+	470.30266	212.1
[M+Na]+	492.28460	215.3
[M-H]-	468.28810	217.6
[M+NH4]+	487.32920	215.7
[M+K]+	508.25854	206.2
[M+H-H2O]+	452.29264	197.0
[M+HCOO]-	514.29358	221.1
[M+CH3COO]-	528.30923	216.5
[M+Na-2H]-	490.27005	209.1
[M]+	469.29483	207.2
[M]-	469.29593	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.30266

212.1

[M+Na]+

492.28460

215.3

[M-H]-

468.28810

217.6

[M+NH4]+

487.32920

215.7

[M+K]+

508.25854

206.2

[M+H-H2O]+

452.29264

197.0

[M+HCOO]-

514.29358

221.1

[M+CH3COO]-

528.30923

216.5

[M+Na-2H]-

490.27005

209.1

[M]+

469.29483

207.2

[M]-

469.29593

207.2

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

Schembl4932542

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe