PubChemLite - Schembl7402051 (C36H39F2N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(C1=CC(=CC=C1)NS(=O)(=O)C2=CN(C=N2)C)C3=C(CC(OC3=O)(CCC4=CC=C(C=C4)F)CCC5=CC=C(C=C5)F)O

InChI

InChI=1S/C36H39F2N3O5S/c1-35(2,3)33(26-6-5-7-29(20-26)40-47(44,45)31-22-41(4)23-39-31)32-30(42)21-36(46-34(32)43,18-16-24-8-12-27(37)13-9-24)19-17-25-10-14-28(38)15-11-25/h5-15,20,22-23,33,40,42H,16-19,21H2,1-4H3

InChIKey

XQKQUSXNGYFKPN-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]-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]+	664.26518	258.5
[M+Na]+	686.24712	262.8
[M-H]-	662.25062	267.9
[M+NH4]+	681.29172	256.9
[M+K]+	702.22106	257.3
[M+H-H2O]+	646.25516	245.5
[M+HCOO]-	708.25610	263.4
[M+CH3COO]-	722.27175	269.1
[M+Na-2H]-	684.23257	255.3
[M]+	663.25735	260.7
[M]-	663.25845	260.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.26518

258.5

[M+Na]+

686.24712

262.8

[M-H]-

662.25062

267.9

[M+NH4]+

681.29172

256.9

[M+K]+

702.22106

257.3

[M+H-H2O]+

646.25516

245.5

[M+HCOO]-

708.25610

263.4

[M+CH3COO]-

722.27175

269.1

[M+Na-2H]-

684.23257

255.3

[M]+

663.25735

260.7

[M]-

663.25845

260.7

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

Schembl7402051

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe