PubChemLite - 5-amino-n-[3-[1-(4-hydroxy-6-oxo-2-phenethyl-2-propyl-3h-pyran-5-yl)-2,2-dimethyl-propyl]phenyl]pyridine-2-sulfonamide (C32H39N3O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)N)C(C)(C)C)O)CCC4=CC=CC=C4

InChI

InChI=1S/C32H39N3O5S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)40-32)29(31(2,3)4)23-12-9-13-25(19-23)35-41(38,39)27-15-14-24(33)21-34-27/h6-15,19,21,29,35-36H,5,16-18,20,33H2,1-4H3

InChIKey

HWABYPZESASKHA-UHFFFAOYSA-N

Compound name

5-amino-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]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]+	578.26833	240.1
[M+Na]+	600.25027	242.5
[M-H]-	576.25377	248.7
[M+NH4]+	595.29487	240.9
[M+K]+	616.22421	238.2
[M+H-H2O]+	560.25831	228.9
[M+HCOO]-	622.25925	248.0
[M+CH3COO]-	636.27490	257.1
[M+Na-2H]-	598.23572	241.4
[M]+	577.26050	241.7
[M]-	577.26160	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.26833

240.1

[M+Na]+

600.25027

242.5

[M-H]-

576.25377

248.7

[M+NH4]+

595.29487

240.9

[M+K]+

616.22421

238.2

[M+H-H2O]+

560.25831

228.9

[M+HCOO]-

622.25925

248.0

[M+CH3COO]-

636.27490

257.1

[M+Na-2H]-

598.23572

241.4

[M]+

577.26050

241.7

[M]-

577.26160

241.7

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

5-amino-n-[3-[1-(4-hydroxy-6-oxo-2-phenethyl-2-propyl-3h-pyran-5-yl)-2,2-dimethyl-propyl]phenyl]pyridine-2-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe