PubChemLite - 2-pyridinesulfonamide, n-[3-[1-[5-butyl-5,6-dihydro-4-hydroxy-2-oxo-5-[2-[3-[(2-pyridinylsulfonyl)amino]phenyl]ethyl]-2h-pyran-3-yl]propyl]phenyl]- (C36H40N4O7S2)

Structural Information

Molecular Formula

SMILES

CCCCC1(COC(=O)C(=C1O)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=CC=N3)CCC4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=N5

InChI

InChI=1S/C36H40N4O7S2/c1-3-5-19-36(20-18-26-12-10-14-28(23-26)39-48(43,44)31-16-6-8-21-37-31)25-47-35(42)33(34(36)41)30(4-2)27-13-11-15-29(24-27)40-49(45,46)32-17-7-9-22-38-32/h6-17,21-24,30,39-41H,3-5,18-20,25H2,1-2H3

InChIKey

VNQGIAJGZKSARU-UHFFFAOYSA-N

Compound name

N-[3-[2-[3-butyl-4-hydroxy-6-oxo-5-[1-[3-(pyridin-2-ylsulfonylamino)phenyl]propyl]-2H-pyran-3-yl]ethyl]phenyl]pyridine-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]+	705.24108	258.3
[M+Na]+	727.22302	258.9
[M-H]-	703.22652	267.1
[M+NH4]+	722.26762	252.0
[M+K]+	743.19696	253.7
[M+H-H2O]+	687.23106	245.6
[M+HCOO]-	749.23200	261.5
[M+CH3COO]-	763.24765	273.9
[M+Na-2H]-	725.20847	263.7
[M]+	704.23325	261.3
[M]-	704.23435	261.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.24108

258.3

[M+Na]+

727.22302

258.9

[M-H]-

703.22652

267.1

[M+NH4]+

722.26762

252.0

[M+K]+

743.19696

253.7

[M+H-H2O]+

687.23106

245.6

[M+HCOO]-

749.23200

261.5

[M+CH3COO]-

763.24765

273.9

[M+Na-2H]-

725.20847

263.7

[M]+

704.23325

261.3

[M]-

704.23435

261.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe