PubChemLite - N-[3-(r or s)-[1-(4-hydroxy-2-oxo-6,6-diphenylethyl-5,6-dihydro-2h-pyran-3-yl)-propyl]-phenyl]-1-methyl-1h-imidazole-4-sulfonamide (C34H37N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CN(C=N2)C)C3=C(CC(OC3=O)(CCC4=CC=CC=C4)CCC5=CC=CC=C5)O

InChI

InChI=1S/C34H37N3O5S/c1-3-29(27-15-10-16-28(21-27)36-43(40,41)31-23-37(2)24-35-31)32-30(38)22-34(42-33(32)39,19-17-25-11-6-4-7-12-25)20-18-26-13-8-5-9-14-26/h4-16,21,23-24,29,36,38H,3,17-20,22H2,1-2H3

InChIKey

DPZHGXSOHOQGTQ-UHFFFAOYSA-N

Compound name

N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]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]+	600.25268	244.1
[M+Na]+	622.23462	247.6
[M-H]-	598.23812	255.7
[M+NH4]+	617.27922	244.7
[M+K]+	638.20856	242.1
[M+H-H2O]+	582.24266	232.3
[M+HCOO]-	644.24360	253.5
[M+CH3COO]-	658.25925	256.1
[M+Na-2H]-	620.22007	242.4
[M]+	599.24485	247.2
[M]-	599.24595	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.25268

244.1

[M+Na]+

622.23462

247.6

[M-H]-

598.23812

255.7

[M+NH4]+

617.27922

244.7

[M+K]+

638.20856

242.1

[M+H-H2O]+

582.24266

232.3

[M+HCOO]-

644.24360

253.5

[M+CH3COO]-

658.25925

256.1

[M+Na-2H]-

620.22007

242.4

[M]+

599.24485

247.2

[M]-

599.24595

247.2

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-(4-hydroxy-2-oxo-6,6-diphenylethyl-5,6-dihydro-2h-pyran-3-yl)-propyl]-phenyl]-1-methyl-1h-imidazole-4-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe