PubChemLite - N-[3-(r or s)-[1-[5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenethyl)-[6-(r or s)-propyl]-2h-pyran-3-yl]-2,2-dimethylpropyl]-phenyl]-2-pyridinesulfonamide (C32H38N2O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=CC=CC=N3)C(C)(C)C)O)CCC4=CC=CC=C4

InChI

InChI=1S/C32H38N2O5S/c1-5-18-32(19-17-23-12-7-6-8-13-23)22-26(35)28(30(36)39-32)29(31(2,3)4)24-14-11-15-25(21-24)34-40(37,38)27-16-9-10-20-33-27/h6-16,20-21,29,34-35H,5,17-19,22H2,1-4H3

InChIKey

KZRXTYCOKNGVCR-UHFFFAOYSA-N

Compound name

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-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]+	563.25738	236.7
[M+Na]+	585.23932	239.3
[M-H]-	561.24282	245.7
[M+NH4]+	580.28392	238.5
[M+K]+	601.21326	235.0
[M+H-H2O]+	545.24736	225.3
[M+HCOO]-	607.24830	244.4
[M+CH3COO]-	621.26395	250.7
[M+Na-2H]-	583.22477	238.4
[M]+	562.24955	239.4
[M]-	562.25065	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.25738

236.7

[M+Na]+

585.23932

239.3

[M-H]-

561.24282

245.7

[M+NH4]+

580.28392

238.5

[M+K]+

601.21326

235.0

[M+H-H2O]+

545.24736

225.3

[M+HCOO]-

607.24830

244.4

[M+CH3COO]-

621.26395

250.7

[M+Na-2H]-

583.22477

238.4

[M]+

562.24955

239.4

[M]-

562.25065

239.4

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

N-[3-(r or s)-[1-[5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenethyl)-[6-(r or s)-propyl]-2h-pyran-3-yl]-2,2-dimethylpropyl]-phenyl]-2-pyridinesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe