PubChemLite - Schembl7406136 (C35H36N2O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=CC5=C4N=CC=C5)O)CCC6=CC=CC=C6

InChI

InChI=1S/C35H36N2O5S/c1-2-19-35(20-18-24-9-4-3-5-10-24)23-29(38)32(34(39)42-35)31(25-16-17-25)27-12-6-14-28(22-27)37-43(40,41)30-15-7-11-26-13-8-21-36-33(26)30/h3-15,21-22,25,31,37-38H,2,16-20,23H2,1H3

InChIKey

JOPKJZOYGYQZKB-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]methyl]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]+	597.24178	233.3
[M+Na]+	619.22372	237.4
[M-H]-	595.22722	245.1
[M+NH4]+	614.26832	230.2
[M+K]+	635.19766	233.2
[M+H-H2O]+	579.23176	222.3
[M+HCOO]-	641.23270	241.8
[M+CH3COO]-	655.24835	237.6
[M+Na-2H]-	617.20917	235.3
[M]+	596.23395	237.5
[M]-	596.23505	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.24178

233.3

[M+Na]+

619.22372

237.4

[M-H]-

595.22722

245.1

[M+NH4]+

614.26832

230.2

[M+K]+

635.19766

233.2

[M+H-H2O]+

579.23176

222.3

[M+HCOO]-

641.23270

241.8

[M+CH3COO]-

655.24835

237.6

[M+Na-2H]-

617.20917

235.3

[M]+

596.23395

237.5

[M]-

596.23505

237.5

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

Schembl7406136

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe