PubChemLite - Schembl6699087 (C28H34ClN3O6S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl)CCCS(=O)(=O)CCCO

InChI

InChI=1S/C28H34ClN3O6S/c29-23-6-3-21(4-7-23)18-30-28(35)25-20-32(9-1-15-39(36,37)16-2-12-33)26-8-5-22(17-24(26)27(25)34)19-31-10-13-38-14-11-31/h3-8,17,20,33H,1-2,9-16,18-19H2,(H,30,35)

InChIKey

IYFTZMVOXNVLSO-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxypropylsulfonyl)propyl]-6-(morpholin-4-ylmethyl)-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]+	576.19295	233.6
[M+Na]+	598.17489	237.0
[M-H]-	574.17839	239.1
[M+NH4]+	593.21949	233.8
[M+K]+	614.14883	231.2
[M+H-H2O]+	558.18293	222.8
[M+HCOO]-	620.18387	235.7
[M+CH3COO]-	634.19952	250.5
[M+Na-2H]-	596.16034	233.7
[M]+	575.18512	239.1
[M]-	575.18622	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.19295

233.6

[M+Na]+

598.17489

237.0

[M-H]-

574.17839

239.1

[M+NH4]+

593.21949

233.8

[M+K]+

614.14883

231.2

[M+H-H2O]+

558.18293

222.8

[M+HCOO]-

620.18387

235.7

[M+CH3COO]-

634.19952

250.5

[M+Na-2H]-

596.16034

233.7

[M]+

575.18512

239.1

[M]-

575.18622

239.1

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

Schembl6699087

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe