PubChemLite - Schembl6699968 (C28H28ClN3O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1C=CC(=C2)CN(CCO)CC3=CC=CC=C3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H28ClN3O3/c1-31-19-25(28(35)30-16-20-7-10-23(29)11-8-20)27(34)24-15-22(9-12-26(24)31)18-32(13-14-33)17-21-5-3-2-4-6-21/h2-12,15,19,33H,13-14,16-18H2,1H3,(H,30,35)

InChIKey

KDOOKTNZPUFGSE-UHFFFAOYSA-N

Compound name

6-[[benzyl(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-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]+	490.18920	219.6
[M+Na]+	512.17114	225.3
[M-H]-	488.17464	228.0
[M+NH4]+	507.21574	226.1
[M+K]+	528.14508	218.1
[M+H-H2O]+	472.17918	208.0
[M+HCOO]-	534.18012	234.8
[M+CH3COO]-	548.19577	245.1
[M+Na-2H]-	510.15659	220.7
[M]+	489.18137	224.5
[M]-	489.18247	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.18920

219.6

[M+Na]+

512.17114

225.3

[M-H]-

488.17464

228.0

[M+NH4]+

507.21574

226.1

[M+K]+

528.14508

218.1

[M+H-H2O]+

472.17918

208.0

[M+HCOO]-

534.18012

234.8

[M+CH3COO]-

548.19577

245.1

[M+Na-2H]-

510.15659

220.7

[M]+

489.18137

224.5

[M]-

489.18247

224.5

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

Schembl6699968

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe