PubChemLite - Chembl1089434 (C31H32N6)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)C=CC=N2)N(CC3=CC=C(C=C3)CNCC4=CC=CC=N4)CC5=NC6=CC=CC=C6N5

InChI

InChI=1S/C31H32N6/c1-2-11-28-27(10-1)35-30(36-28)22-37(29-12-5-7-25-8-6-18-34-31(25)29)21-24-15-13-23(14-16-24)19-32-20-26-9-3-4-17-33-26/h1-4,6,8-11,13-18,29,32H,5,7,12,19-22H2,(H,35,36)

InChIKey

YPTODVXKEJXEET-UHFFFAOYSA-N

Compound name

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]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]+	489.27614	213.2
[M+Na]+	511.25808	216.3
[M-H]-	487.26158	220.7
[M+NH4]+	506.30268	216.2
[M+K]+	527.23202	206.2
[M+H-H2O]+	471.26612	197.9
[M+HCOO]-	533.26706	227.9
[M+CH3COO]-	547.28271	218.1
[M+Na-2H]-	509.24353	217.6
[M]+	488.26831	210.2
[M]-	488.26941	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.27614

213.2

[M+Na]+

511.25808

216.3

[M-H]-

487.26158

220.7

[M+NH4]+

506.30268

216.2

[M+K]+

527.23202

206.2

[M+H-H2O]+

471.26612

197.9

[M+HCOO]-

533.26706

227.9

[M+CH3COO]-

547.28271

218.1

[M+Na-2H]-

509.24353

217.6

[M]+

488.26831

210.2

[M]-

488.26941

210.2

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

Chembl1089434

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe