PubChemLite - Chembl1090510 (C31H32N6)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)C=CC=N2)N(CC3=CC=C(C=C3)CNCC4=CC=CC=N4)CN5C=NC6=CC=CC=C65

InChI

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

InChIKey

NHPIYFUDHGYGLC-UHFFFAOYSA-N

Compound name

N-(benzimidazol-1-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	215.1
[M+Na]+	511.25808	218.5
[M-H]-	487.26158	223.7
[M+NH4]+	506.30268	218.7
[M+K]+	527.23202	209.1
[M+H-H2O]+	471.26612	199.2
[M+HCOO]-	533.26706	231.1
[M+CH3COO]-	547.28271	220.5
[M+Na-2H]-	509.24353	219.5
[M]+	488.26831	213.6
[M]-	488.26941	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.27614

215.1

[M+Na]+

511.25808

218.5

[M-H]-

487.26158

223.7

[M+NH4]+

506.30268

218.7

[M+K]+

527.23202

209.1

[M+H-H2O]+

471.26612

199.2

[M+HCOO]-

533.26706

231.1

[M+CH3COO]-

547.28271

220.5

[M+Na-2H]-

509.24353

219.5

[M]+

488.26831

213.6

[M]-

488.26941

213.6

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

Chembl1090510

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe