PubChemLite - N-[3-[1(r or s)-(4-hydroxy-2-oxo-6(r or s)-(4-fluorophenyl)ethyl)-6-n-propyl-5,6-dihydro-2h-pyran-3-yl)-2,2-dimethylpropyl]-phenyl]-1-methyl-1h-imidazole-4-sulfonamide (C31H38FN3O5S)

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=C(C=C4)F

InChI

InChI=1S/C31H38FN3O5S/c1-6-15-31(16-14-21-10-12-23(32)13-11-21)18-25(36)27(29(37)40-31)28(30(2,3)4)22-8-7-9-24(17-22)34-41(38,39)26-19-35(5)20-33-26/h7-13,17,19-20,28,34,36H,6,14-16,18H2,1-5H3

InChIKey

LYUJJKJZIZRGMA-UHFFFAOYSA-N

Compound name

N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-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]+	584.25893	240.1
[M+Na]+	606.24087	244.8
[M-H]-	582.24437	248.1
[M+NH4]+	601.28547	242.4
[M+K]+	622.21481	240.2
[M+H-H2O]+	566.24891	229.8
[M+HCOO]-	628.24985	246.8
[M+CH3COO]-	642.26550	255.2
[M+Na-2H]-	604.22632	238.3
[M]+	583.25110	244.1
[M]-	583.25220	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.25893

240.1

[M+Na]+

606.24087

244.8

[M-H]-

582.24437

248.1

[M+NH4]+

601.28547

242.4

[M+K]+

622.21481

240.2

[M+H-H2O]+

566.24891

229.8

[M+HCOO]-

628.24985

246.8

[M+CH3COO]-

642.26550

255.2

[M+Na-2H]-

604.22632

238.3

[M]+

583.25110

244.1

[M]-

583.25220

244.1

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

N-[3-[1(r or s)-(4-hydroxy-2-oxo-6(r or s)-(4-fluorophenyl)ethyl)-6-n-propyl-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