PubChemLite - Schembl7396415 (C38H37F2N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(CC(OC3=O)(CCC4=CC=C(C=C4)F)CCC5=CC=C(C=C5)F)O

InChI

InChI=1S/C38H37F2N3O5S/c1-37(2,3)35(28-5-4-6-31(21-28)43-49(46,47)33-16-11-27(23-41)24-42-33)34-32(44)22-38(48-36(34)45,19-17-25-7-12-29(39)13-8-25)20-18-26-9-14-30(40)15-10-26/h4-16,21,24,35,43-44H,17-20,22H2,1-3H3

InChIKey

NXRXXYMKHLULPS-UHFFFAOYSA-N

Compound name

N-[3-[1-[2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]-5-cyanopyridine-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]+	686.24948	274.9
[M+Na]+	708.23142	281.0
[M-H]-	684.23492	280.8
[M+NH4]+	703.27602	271.1
[M+K]+	724.20536	272.6
[M+H-H2O]+	668.23946	254.2
[M+HCOO]-	730.24040	276.5
[M+CH3COO]-	744.25605	275.8
[M+Na-2H]-	706.21687	271.3
[M]+	685.24165	269.6
[M]-	685.24275	269.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.24948

274.9

[M+Na]+

708.23142

281.0

[M-H]-

684.23492

280.8

[M+NH4]+

703.27602

271.1

[M+K]+

724.20536

272.6

[M+H-H2O]+

668.23946

254.2

[M+HCOO]-

730.24040

276.5

[M+CH3COO]-

744.25605

275.8

[M+Na-2H]-

706.21687

271.3

[M]+

685.24165

269.6

[M]-

685.24275

269.6

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

Schembl7396415

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe