PubChemLite - Benzenesulfonamide, n-[3-[1-[5-butyl-5-[2-[3-[[(4-cyanophenyl)sulfonyl]amino]phenyl]ethyl]-5,6-dihydro-4-hydroxy-2-oxo-2h-pyran-3-yl]propyl]phenyl]-4-cyano- (C40H40N4O7S2)

Structural Information

Molecular Formula

SMILES

CCCCC1(COC(=O)C(=C1O)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C#N)CCC4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C#N

InChI

InChI=1S/C40H40N4O7S2/c1-3-5-21-40(22-20-28-8-6-10-32(23-28)43-52(47,48)34-16-12-29(25-41)13-17-34)27-51-39(46)37(38(40)45)36(4-2)31-9-7-11-33(24-31)44-53(49,50)35-18-14-30(26-42)15-19-35/h6-19,23-24,36,43-45H,3-5,20-22,27H2,1-2H3

InChIKey

YZFLEKHWDIFQTK-UHFFFAOYSA-N

Compound name

N-[3-[2-[3-butyl-5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2H-pyran-3-yl]ethyl]phenyl]-4-cyanobenzenesulfonamide

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]+	753.24108	284.1
[M+Na]+	775.22302	290.2
[M-H]-	751.22652	289.8
[M+NH4]+	770.26762	280.3
[M+K]+	791.19696	282.5
[M+H-H2O]+	735.23106	265.7
[M+HCOO]-	797.23200	282.4
[M+CH3COO]-	811.24765	279.5
[M+Na-2H]-	773.20847	280.3
[M]+	752.23325	277.6
[M]-	752.23435	277.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.24108

284.1

[M+Na]+

775.22302

290.2

[M-H]-

751.22652

289.8

[M+NH4]+

770.26762

280.3

[M+K]+

791.19696

282.5

[M+H-H2O]+

735.23106

265.7

[M+HCOO]-

797.23200

282.4

[M+CH3COO]-

811.24765

279.5

[M+Na-2H]-

773.20847

280.3

[M]+

752.23325

277.6

[M]-

752.23435

277.6

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

Benzenesulfonamide, n-[3-[1-[5-butyl-5-[2-[3-[[(4-cyanophenyl)sulfonyl]amino]phenyl]ethyl]-5,6-dihydro-4-hydroxy-2-oxo-2h-pyran-3-yl]propyl]phenyl]-4-cyano-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe