PubChemLite - N-[3-[1-(4-hydroxy-2-oxo-6,6-dipropyl-5,6-dihydro-2h-pyran-3-yl)-2,2-dimethylpropyl]-phenyl]-1-methyl-1h-imidazole-4-sulfonamide (C26H37N3O5S)

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)CCC

InChI

InChI=1S/C26H37N3O5S/c1-7-12-26(13-8-2)15-20(30)22(24(31)34-26)23(25(3,4)5)18-10-9-11-19(14-18)28-35(32,33)21-16-29(6)17-27-21/h9-11,14,16-17,23,28,30H,7-8,12-13,15H2,1-6H3

InChIKey

SELVWOUUEBTPLK-UHFFFAOYSA-N

Compound name

N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-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]+	504.25268	221.1
[M+Na]+	526.23462	225.9
[M-H]-	502.23812	227.4
[M+NH4]+	521.27922	227.3
[M+K]+	542.20856	222.6
[M+H-H2O]+	486.24266	213.4
[M+HCOO]-	548.24360	229.3
[M+CH3COO]-	562.25925	240.8
[M+Na-2H]-	524.22007	220.5
[M]+	503.24485	226.7
[M]-	503.24595	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.25268

221.1

[M+Na]+

526.23462

225.9

[M-H]-

502.23812

227.4

[M+NH4]+

521.27922

227.3

[M+K]+

542.20856

222.6

[M+H-H2O]+

486.24266

213.4

[M+HCOO]-

548.24360

229.3

[M+CH3COO]-

562.25925

240.8

[M+Na-2H]-

524.22007

220.5

[M]+

503.24485

226.7

[M]-

503.24595

226.7

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-2-oxo-6,6-dipropyl-5,6-dihydro-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

Patent stripe