PubChemLite - 5-cyano-n-[3-(r or s)-[1-(4-hydroxy-2-oxo-6-(r or s)-(2-phenethyl)-6-propyl-5,6-dihydro-2h-pyran-3-yl)-2,2-dimethylpropyl]-phenyl]-2-pyridinesulfonamide (C33H37N3O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C#N)C(C)(C)C)O)CCC4=CC=CC=C4

InChI

InChI=1S/C33H37N3O5S/c1-5-17-33(18-16-23-10-7-6-8-11-23)20-27(37)29(31(38)41-33)30(32(2,3)4)25-12-9-13-26(19-25)36-42(39,40)28-15-14-24(21-34)22-35-28/h6-15,19,22,30,36-37H,5,16-18,20H2,1-4H3

InChIKey

WUOXAVXJDAZRNO-UHFFFAOYSA-N

Compound name

5-cyano-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]+	588.25268	254.3
[M+Na]+	610.23462	260.1
[M-H]-	586.23812	260.9
[M+NH4]+	605.27922	254.7
[M+K]+	626.20856	253.4
[M+H-H2O]+	570.24266	236.9
[M+HCOO]-	632.24360	258.7
[M+CH3COO]-	646.25925	260.3
[M+Na-2H]-	608.22007	253.1
[M]+	587.24485	251.4
[M]-	587.24595	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.25268

254.3

[M+Na]+

610.23462

260.1

[M-H]-

586.23812

260.9

[M+NH4]+

605.27922

254.7

[M+K]+

626.20856

253.4

[M+H-H2O]+

570.24266

236.9

[M+HCOO]-

632.24360

258.7

[M+CH3COO]-

646.25925

260.3

[M+Na-2H]-

608.22007

253.1

[M]+

587.24485

251.4

[M]-

587.24595

251.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe