PubChemLite - N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3h-pyran-5-yl]propyl]phenyl]-1-methyl-imidazole-4-sulfonamide (C29H34FN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H34FN3O5S/c1-4-14-29(15-13-20-9-11-22(30)12-10-20)17-25(34)27(28(35)38-29)24(5-2)21-7-6-8-23(16-21)32-39(36,37)26-18-33(3)19-31-26/h6-12,16,18-19,24,32,34H,4-5,13-15,17H2,1-3H3

InChIKey

XIZNTPWHVJBYBH-UHFFFAOYSA-N

Compound name

N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-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]+	556.22762	232.6
[M+Na]+	578.20956	238.0
[M-H]-	554.21306	240.6
[M+NH4]+	573.25416	235.9
[M+K]+	594.18350	232.7
[M+H-H2O]+	538.21760	221.8
[M+HCOO]-	600.21854	241.4
[M+CH3COO]-	614.23419	249.7
[M+Na-2H]-	576.19501	229.8
[M]+	555.21979	236.5
[M]-	555.22089	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.22762

232.6

[M+Na]+

578.20956

238.0

[M-H]-

554.21306

240.6

[M+NH4]+

573.25416

235.9

[M+K]+

594.18350

232.7

[M+H-H2O]+

538.21760

221.8

[M+HCOO]-

600.21854

241.4

[M+CH3COO]-

614.23419

249.7

[M+Na-2H]-

576.19501

229.8

[M]+

555.21979

236.5

[M]-

555.22089

236.5

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

N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3h-pyran-5-yl]propyl]phenyl]-1-methyl-imidazole-4-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe