PubChemLite - Benzenesulfonamide, n-[3-[1-[5-butyl-5,6-dihydro-4-hydroxy-5-[2-[3-[[(4-methoxyphenyl)sulfonyl]amino]phenyl]ethyl]-2-oxo-2h-pyran-3-yl]propyl]phenyl]-4-methoxy- (C40H46N2O9S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H46N2O9S2/c1-5-7-23-40(24-22-28-10-8-12-30(25-28)41-52(45,46)34-18-14-32(49-3)15-19-34)27-51-39(44)37(38(40)43)36(6-2)29-11-9-13-31(26-29)42-53(47,48)35-20-16-33(50-4)17-21-35/h8-21,25-26,36,41-43H,5-7,22-24,27H2,1-4H3

InChIKey

COSGZWHUDHOTAH-UHFFFAOYSA-N

Compound name

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

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]+	763.27175	273.3
[M+Na]+	785.25369	272.2
[M-H]-	761.25719	283.8
[M+NH4]+	780.29829	267.1
[M+K]+	801.22763	269.7
[M+H-H2O]+	745.26173	260.4
[M+HCOO]-	807.26267	277.5
[M+CH3COO]-	821.27832	286.7
[M+Na-2H]-	783.23914	276.9
[M]+	762.26392	280.1
[M]-	762.26502	280.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

763.27175

273.3

[M+Na]+

785.25369

272.2

[M-H]-

761.25719

283.8

[M+NH4]+

780.29829

267.1

[M+K]+

801.22763

269.7

[M+H-H2O]+

745.26173

260.4

[M+HCOO]-

807.26267

277.5

[M+CH3COO]-

821.27832

286.7

[M+Na-2H]-

783.23914

276.9

[M]+

762.26392

280.1

[M]-

762.26502

280.1

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-5,6-dihydro-4-hydroxy-5-[2-[3-[[(4-methoxyphenyl)sulfonyl]amino]phenyl]ethyl]-2-oxo-2h-pyran-3-yl]propyl]phenyl]-4-methoxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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