PubChemLite - Chembl203171 (C31H35N5O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)C2=CC3=C(C4=CC=CC=C4N=C3C=C2)NC5CCN(CC5)CC6=CC=CC=C6

InChI

InChI=1S/C31H35N5O/c1-34-17-19-36(20-18-34)31(37)24-11-12-29-27(21-24)30(26-9-5-6-10-28(26)33-29)32-25-13-15-35(16-14-25)22-23-7-3-2-4-8-23/h2-12,21,25H,13-20,22H2,1H3,(H,32,33)

InChIKey

KNAXVSSRSRJTTF-UHFFFAOYSA-N

Compound name

[9-[(1-benzylpiperidin-4-yl)amino]acridin-2-yl]-(4-methylpiperazin-1-yl)methanone

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]+	494.29143	223.7
[M+Na]+	516.27337	225.6
[M-H]-	492.27687	229.6
[M+NH4]+	511.31797	224.7
[M+K]+	532.24731	215.9
[M+H-H2O]+	476.28141	206.8
[M+HCOO]-	538.28235	230.8
[M+CH3COO]-	552.29800	226.7
[M+Na-2H]-	514.25882	224.2
[M]+	493.28360	215.7
[M]-	493.28470	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.29143

223.7

[M+Na]+

516.27337

225.6

[M-H]-

492.27687

229.6

[M+NH4]+

511.31797

224.7

[M+K]+

532.24731

215.9

[M+H-H2O]+

476.28141

206.8

[M+HCOO]-

538.28235

230.8

[M+CH3COO]-

552.29800

226.7

[M+Na-2H]-

514.25882

224.2

[M]+

493.28360

215.7

[M]-

493.28470

215.7

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

Chembl203171

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe