PubChemLite - 5-cyano-n-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3h-pyran-5-yl]-2,2-dimethyl-propyl]phenyl]pyridine-2-sulfonamide (C33H36FN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H36FN3O5S/c1-5-16-33(17-15-22-9-12-25(34)13-10-22)19-27(38)29(31(39)42-33)30(32(2,3)4)24-7-6-8-26(18-24)37-43(40,41)28-14-11-23(20-35)21-36-28/h6-14,18,21,30,37-38H,5,15-17,19H2,1-4H3

InChIKey

YIIKDYADFBAUNX-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]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]+	606.24324	255.9
[M+Na]+	628.22518	262.2
[M-H]-	604.22868	261.4
[M+NH4]+	623.26978	255.7
[M+K]+	644.19912	255.4
[M+H-H2O]+	588.23322	237.7
[M+HCOO]-	650.23416	259.3
[M+CH3COO]-	664.24981	263.7
[M+Na-2H]-	626.21063	253.7
[M]+	605.23541	252.5
[M]-	605.23651	252.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.24324

255.9

[M+Na]+

628.22518

262.2

[M-H]-

604.22868

261.4

[M+NH4]+

623.26978

255.7

[M+K]+

644.19912

255.4

[M+H-H2O]+

588.23322

237.7

[M+HCOO]-

650.23416

259.3

[M+CH3COO]-

664.24981

263.7

[M+Na-2H]-

626.21063

253.7

[M]+

605.23541

252.5

[M]-

605.23651

252.5

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]-2,2-dimethyl-propyl]phenyl]pyridine-2-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe