PubChemLite - Schembl6670419 (C28H34ClN3O5S)

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)CCCO

InChI

InChI=1S/C28H34ClN3O5S/c29-23-6-3-21(4-7-23)18-30-28(35)25-20-32(9-1-15-38(36)16-2-12-33)26-8-5-22(17-24(26)27(25)34)19-31-10-13-37-14-11-31/h3-8,17,20,33H,1-2,9-16,18-19H2,(H,30,35)

InChIKey

FZXWMKCUJFVFDI-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-[3-(3-hydroxypropylsulfinyl)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]+	560.19808	229.8
[M+Na]+	582.18002	232.8
[M-H]-	558.18352	235.1
[M+NH4]+	577.22462	230.8
[M+K]+	598.15396	226.5
[M+H-H2O]+	542.18806	218.9
[M+HCOO]-	604.18900	232.2
[M+CH3COO]-	618.20465	249.0
[M+Na-2H]-	580.16547	227.4
[M]+	559.19025	234.7
[M]-	559.19135	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.19808

229.8

[M+Na]+

582.18002

232.8

[M-H]-

558.18352

235.1

[M+NH4]+

577.22462

230.8

[M+K]+

598.15396

226.5

[M+H-H2O]+

542.18806

218.9

[M+HCOO]-

604.18900

232.2

[M+CH3COO]-

618.20465

249.0

[M+Na-2H]-

580.16547

227.4

[M]+

559.19025

234.7

[M]-

559.19135

234.7

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

Schembl6670419

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe