PubChemLite - 3-quinolinecarboxamide, n-[(4-chlorophenyl)methyl]-1-[3-(ethylsulfinyl)propyl]-1,4-dihydro-6-(4-morpholinylmethyl)-4-oxo- (C27H32ClN3O4S)

Structural Information

Molecular Formula

SMILES

CCS(=O)CCCN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H32ClN3O4S/c1-2-36(34)15-3-10-31-19-24(27(33)29-17-20-4-7-22(28)8-5-20)26(32)23-16-21(6-9-25(23)31)18-30-11-13-35-14-12-30/h4-9,16,19H,2-3,10-15,17-18H2,1H3,(H,29,33)

InChIKey

HGNRSQBGKAEMIM-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(3-ethylsulfinylpropyl)-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]+	530.18748	225.0
[M+Na]+	552.16942	229.3
[M-H]-	528.17292	231.8
[M+NH4]+	547.21402	228.0
[M+K]+	568.14336	223.0
[M+H-H2O]+	512.17746	213.9
[M+HCOO]-	574.17840	228.9
[M+CH3COO]-	588.19405	246.0
[M+Na-2H]-	550.15487	222.7
[M]+	529.17965	229.9
[M]-	529.18075	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.18748

225.0

[M+Na]+

552.16942

229.3

[M-H]-

528.17292

231.8

[M+NH4]+

547.21402

228.0

[M+K]+

568.14336

223.0

[M+H-H2O]+

512.17746

213.9

[M+HCOO]-

574.17840

228.9

[M+CH3COO]-

588.19405

246.0

[M+Na-2H]-

550.15487

222.7

[M]+

529.17965

229.9

[M]-

529.18075

229.9

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

3-quinolinecarboxamide, n-[(4-chlorophenyl)methyl]-1-[3-(ethylsulfinyl)propyl]-1,4-dihydro-6-(4-morpholinylmethyl)-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe