PubChemLite - 5-cyano-n-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3h-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide (C31H32FN3O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C#N)O)CCC4=CC=C(C=C4)F

InChI

InChI=1S/C31H32FN3O5S/c1-3-15-31(16-14-21-8-11-24(32)12-9-21)18-27(36)29(30(37)40-31)26(4-2)23-6-5-7-25(17-23)35-41(38,39)28-13-10-22(19-33)20-34-28/h5-13,17,20,26,35-36H,3-4,14-16,18H2,1-2H3

InChIKey

FNGPDMVDSXJKKX-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-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]+	578.21193	246.4
[M+Na]+	600.19387	253.6
[M-H]-	576.19737	252.1
[M+NH4]+	595.23847	247.3
[M+K]+	616.16781	246.0
[M+H-H2O]+	560.20191	228.0
[M+HCOO]-	622.20285	251.9
[M+CH3COO]-	636.21850	258.8
[M+Na-2H]-	598.17932	243.9
[M]+	577.20410	243.1
[M]-	577.20520	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.21193

246.4

[M+Na]+

600.19387

253.6

[M-H]-

576.19737

252.1

[M+NH4]+

595.23847

247.3

[M+K]+

616.16781

246.0

[M+H-H2O]+

560.20191

228.0

[M+HCOO]-

622.20285

251.9

[M+CH3COO]-

636.21850

258.8

[M+Na-2H]-

598.17932

243.9

[M]+

577.20410

243.1

[M]-

577.20520

243.1

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

5-cyano-n-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3h-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe