PubChemLite - Chembl1092253 (C30H28N6O)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)C=CC=N2)N(CC3=CC=C(C=C3)NC(=O)C4=CC=CC=N4)CC5=NC6=CC=CC=C6N5

InChI

InChI=1S/C30H28N6O/c37-30(26-11-3-4-17-31-26)33-23-15-13-21(14-16-23)19-36(20-28-34-24-9-1-2-10-25(24)35-28)27-12-5-7-22-8-6-18-32-29(22)27/h1-4,6,8-11,13-18,27H,5,7,12,19-20H2,(H,33,37)(H,34,35)

InChIKey

NITSTTAMDWAHOS-UHFFFAOYSA-N

Compound name

N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-carboxamide

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]+	489.23973	211.7
[M+Na]+	511.22167	214.9
[M-H]-	487.22517	219.7
[M+NH4]+	506.26627	214.5
[M+K]+	527.19561	206.0
[M+H-H2O]+	471.22971	196.9
[M+HCOO]-	533.23065	226.1
[M+CH3COO]-	547.24630	216.9
[M+Na-2H]-	509.20712	215.9
[M]+	488.23190	208.5
[M]-	488.23300	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.23973

211.7

[M+Na]+

511.22167

214.9

[M-H]-

487.22517

219.7

[M+NH4]+

506.26627

214.5

[M+K]+

527.19561

206.0

[M+H-H2O]+

471.22971

196.9

[M+HCOO]-

533.23065

226.1

[M+CH3COO]-

547.24630

216.9

[M+Na-2H]-

509.20712

215.9

[M]+

488.23190

208.5

[M]-

488.23300

208.5

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

Chembl1092253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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