PubChemLite - Schembl7406185 (C36H33F2N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(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/C36H33F2N3O5S/c1-2-31(27-4-3-5-30(20-27)41-47(44,45)33-15-10-26(22-39)23-40-33)34-32(42)21-36(46-35(34)43,18-16-24-6-11-28(37)12-7-24)19-17-25-8-13-29(38)14-9-25/h3-15,20,23,31,41-42H,2,16-19,21H2,1H3

InChIKey

MMRSADPBHVYOMB-UHFFFAOYSA-N

Compound name

N-[3-[1-[2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]propyl]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]+	658.21818	266.0
[M+Na]+	680.20012	273.0
[M-H]-	656.20362	272.0
[M+NH4]+	675.24472	263.1
[M+K]+	696.17406	263.6
[M+H-H2O]+	640.20816	245.0
[M+HCOO]-	702.20910	269.6
[M+CH3COO]-	716.22475	271.1
[M+Na-2H]-	678.18557	261.9
[M]+	657.21035	260.8
[M]-	657.21145	260.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.21818

266.0

[M+Na]+

680.20012

273.0

[M-H]-

656.20362

272.0

[M+NH4]+

675.24472

263.1

[M+K]+

696.17406

263.6

[M+H-H2O]+

640.20816

245.0

[M+HCOO]-

702.20910

269.6

[M+CH3COO]-

716.22475

271.1

[M+Na-2H]-

678.18557

261.9

[M]+

657.21035

260.8

[M]-

657.21145

260.8

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

Schembl7406185

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe