PubChemLite - N-[3-(r or s)-[1-[5,6-dihydro-4-hydroxy-2-oxo-6-(r or s)-(2-phenethyl)-6-propyl-2h-pyran-3-yl]-2,2-dimethylpropyl]phenyl]-1-methyl-1h-imidazole-4-sulfonamide (C31H39N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H39N3O5S/c1-6-16-31(17-15-22-11-8-7-9-12-22)19-25(35)27(29(36)39-31)28(30(2,3)4)23-13-10-14-24(18-23)33-40(37,38)26-20-34(5)21-32-26/h7-14,18,20-21,28,33,35H,6,15-17,19H2,1-5H3

InChIKey

DDELSUNXQXSHNC-UHFFFAOYSA-N

Compound name

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-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]+	566.26833	237.0
[M+Na]+	588.25027	240.8
[M-H]-	564.25377	245.9
[M+NH4]+	583.29487	239.8
[M+K]+	604.22421	236.6
[M+H-H2O]+	548.25831	227.4
[M+HCOO]-	610.25925	244.7
[M+CH3COO]-	624.27490	251.4
[M+Na-2H]-	586.23572	236.2
[M]+	565.26050	241.4
[M]-	565.26160	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.26833

237.0

[M+Na]+

588.25027

240.8

[M-H]-

564.25377

245.9

[M+NH4]+

583.29487

239.8

[M+K]+

604.22421

236.6

[M+H-H2O]+

548.25831

227.4

[M+HCOO]-

610.25925

244.7

[M+CH3COO]-

624.27490

251.4

[M+Na-2H]-

586.23572

236.2

[M]+

565.26050

241.4

[M]-

565.26160

241.4

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-(r or s)-(2-phenethyl)-6-propyl-2h-pyran-3-yl]-2,2-dimethylpropyl]phenyl]-1-methyl-1h-imidazole-4-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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