PubChemLite - 8-quinolinesulfonamide, n-[3-(1-(2,5-dihydro-4-hydroxy-2-oxo-5-(phenylmethyl)-5-propyl-3-furanyl )-2-methylpropyl)-phenyl- (C33H34N2O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(C(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4)C(C)C)O)CC5=CC=CC=C5

InChI

InChI=1S/C33H34N2O5S/c1-4-18-33(21-23-11-6-5-7-12-23)31(36)29(32(37)40-33)28(22(2)3)25-14-8-16-26(20-25)35-41(38,39)27-17-9-13-24-15-10-19-34-30(24)27/h5-17,19-20,22,28,35-36H,4,18,21H2,1-3H3

InChIKey

ZCHRQHDNIYWPTG-UHFFFAOYSA-N

Compound name

N-[3-[1-(5-benzyl-4-hydroxy-2-oxo-5-propylfuran-3-yl)-2-methylpropyl]phenyl]quinoline-8-sulfonamide

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]+	571.22618	238.4
[M+Na]+	593.20812	242.9
[M-H]-	569.21162	249.4
[M+NH4]+	588.25272	242.8
[M+K]+	609.18206	238.4
[M+H-H2O]+	553.21616	228.4
[M+HCOO]-	615.21710	248.2
[M+CH3COO]-	629.23275	253.0
[M+Na-2H]-	591.19357	237.8
[M]+	570.21835	243.2
[M]-	570.21945	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.22618

238.4

[M+Na]+

593.20812

242.9

[M-H]-

569.21162

249.4

[M+NH4]+

588.25272

242.8

[M+K]+

609.18206

238.4

[M+H-H2O]+

553.21616

228.4

[M+HCOO]-

615.21710

248.2

[M+CH3COO]-

629.23275

253.0

[M+Na-2H]-

591.19357

237.8

[M]+

570.21835

243.2

[M]-

570.21945

243.2

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

8-quinolinesulfonamide, n-[3-(1-(2,5-dihydro-4-hydroxy-2-oxo-5-(phenylmethyl)-5-propyl-3-furanyl )-2-methylpropyl)-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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