PubChemLite - Benzenesulfonamide, n-[3-[1-[5-butyl-5,6-dihydro-4-hydroxy-2-oxo-5-[2-[3-[(phenylsulfonyl)amino]phenyl]ethyl]-2h-pyran-3-yl]propyl]phenyl]- (C38H42N2O7S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H42N2O7S2/c1-3-5-23-38(24-22-28-14-12-16-30(25-28)39-48(43,44)32-18-8-6-9-19-32)27-47-37(42)35(36(38)41)34(4-2)29-15-13-17-31(26-29)40-49(45,46)33-20-10-7-11-21-33/h6-21,25-26,34,39-41H,3-5,22-24,27H2,1-2H3

InChIKey

RXEDFEAZXNWMIV-UHFFFAOYSA-N

Compound name

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

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]+	703.25063	261.5
[M+Na]+	725.23257	261.3
[M-H]-	701.23607	272.1
[M+NH4]+	720.27717	257.8
[M+K]+	741.20651	256.6
[M+H-H2O]+	685.24061	249.2
[M+HCOO]-	747.24155	266.4
[M+CH3COO]-	761.25720	274.4
[M+Na-2H]-	723.21802	265.5
[M]+	702.24280	264.4
[M]-	702.24390	264.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

703.25063

261.5

[M+Na]+

725.23257

261.3

[M-H]-

701.23607

272.1

[M+NH4]+

720.27717

257.8

[M+K]+

741.20651

256.6

[M+H-H2O]+

685.24061

249.2

[M+HCOO]-

747.24155

266.4

[M+CH3COO]-

761.25720

274.4

[M+Na-2H]-

723.21802

265.5

[M]+

702.24280

264.4

[M]-

702.24390

264.4

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe