PubChemLite - 3-quinolinecarboxamide, n-[(4-chlorophenyl)methyl]-1-[3-(ethylsulfonyl)propyl]-1,4-dihydro-6-(4-morpholinylmethyl)-4-oxo- (C27H32ClN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H32ClN3O5S/c1-2-37(34,35)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)18-30-11-13-36-14-12-30/h4-9,16,19H,2-3,10-15,17-18H2,1H3,(H,29,33)

InChIKey

SSYYDDDJELMWSQ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1-(3-ethylsulfonylpropyl)-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]+	546.18238	228.9
[M+Na]+	568.16432	233.6
[M-H]-	544.16782	235.9
[M+NH4]+	563.20892	231.2
[M+K]+	584.13826	227.7
[M+H-H2O]+	528.17236	218.0
[M+HCOO]-	590.17330	232.6
[M+CH3COO]-	604.18895	247.4
[M+Na-2H]-	566.14977	229.0
[M]+	545.17455	234.4
[M]-	545.17565	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.18238

228.9

[M+Na]+

568.16432

233.6

[M-H]-

544.16782

235.9

[M+NH4]+

563.20892

231.2

[M+K]+

584.13826

227.7

[M+H-H2O]+

528.17236

218.0

[M+HCOO]-

590.17330

232.6

[M+CH3COO]-

604.18895

247.4

[M+Na-2H]-

566.14977

229.0

[M]+

545.17455

234.4

[M]-

545.17565

234.4

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-(ethylsulfonyl)propyl]-1,4-dihydro-6-(4-morpholinylmethyl)-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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