PubChemLite - N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3h-pyran-5-yl)propyl]phenyl]quinoline-8-sulfonamide (C29H34N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H34N2O5S/c1-4-15-29(16-5-2)19-24(32)26(28(33)36-29)23(6-3)21-11-7-13-22(18-21)31-37(34,35)25-14-8-10-20-12-9-17-30-27(20)25/h7-14,17-18,23,31-32H,4-6,15-16,19H2,1-3H3

InChIKey

CPOJIWBHCUHYPR-UHFFFAOYSA-N

Compound name

N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]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]+	523.22618	226.4
[M+Na]+	545.20812	230.9
[M-H]-	521.21162	233.5
[M+NH4]+	540.25272	231.4
[M+K]+	561.18206	226.2
[M+H-H2O]+	505.21616	215.8
[M+HCOO]-	567.21710	234.9
[M+CH3COO]-	581.23275	245.4
[M+Na-2H]-	543.19357	228.2
[M]+	522.21835	230.7
[M]-	522.21945	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.22618

226.4

[M+Na]+

545.20812

230.9

[M-H]-

521.21162

233.5

[M+NH4]+

540.25272

231.4

[M+K]+

561.18206

226.2

[M+H-H2O]+

505.21616

215.8

[M+HCOO]-

567.21710

234.9

[M+CH3COO]-

581.23275

245.4

[M+Na-2H]-

543.19357

228.2

[M]+

522.21835

230.7

[M]-

522.21945

230.7

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

N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3h-pyran-5-yl)propyl]phenyl]quinoline-8-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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