PubChemLite - Benzenesulfonamide, n-[3-[1-[5-butyl-5-[2-[3-[[(4-fluorophenyl)sulfonyl]amino]phenyl]ethyl]-5,6-dihydro-4-hydroxy-2-oxo-2h-pyran-3-yl]propyl]phenyl]-4-fluoro- (C38H40F2N2O7S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H40F2N2O7S2/c1-3-5-21-38(22-20-26-8-6-10-30(23-26)41-50(45,46)32-16-12-28(39)13-17-32)25-49-37(44)35(36(38)43)34(4-2)27-9-7-11-31(24-27)42-51(47,48)33-18-14-29(40)15-19-33/h6-19,23-24,34,41-43H,3-5,20-22,25H2,1-2H3

InChIKey

OPENONYTCANGCP-UHFFFAOYSA-N

Compound name

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

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]+	739.23178	268.3
[M+Na]+	761.21372	269.5
[M-H]-	737.21722	276.7
[M+NH4]+	756.25832	263.4
[M+K]+	777.18766	264.1
[M+H-H2O]+	721.22176	254.2
[M+HCOO]-	783.22270	270.9
[M+CH3COO]-	797.23835	281.8
[M+Na-2H]-	759.19917	270.1
[M]+	738.22395	270.4
[M]-	738.22505	270.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.23178

268.3

[M+Na]+

761.21372

269.5

[M-H]-

737.21722

276.7

[M+NH4]+

756.25832

263.4

[M+K]+

777.18766

264.1

[M+H-H2O]+

721.22176

254.2

[M+HCOO]-

783.22270

270.9

[M+CH3COO]-

797.23835

281.8

[M+Na-2H]-

759.19917

270.1

[M]+

738.22395

270.4

[M]-

738.22505

270.4

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-fluorophenyl)sulfonyl]amino]phenyl]ethyl]-5,6-dihydro-4-hydroxy-2-oxo-2h-pyran-3-yl]propyl]phenyl]-4-fluoro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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