PubChemLite - Schembl7402849 (C33H33N3O5S)

Structural Information

Molecular Formula

SMILES

C1C(=C(C(=O)OC1(CCC2=CC=CC=C2)CCC3=CC=CC=C3)CC4=CC(=CC=C4)NS(=O)(=O)C5=NC=C(C=C5)N)O

InChI

InChI=1S/C33H33N3O5S/c34-27-14-15-31(35-23-27)42(39,40)36-28-13-7-12-26(20-28)21-29-30(37)22-33(41-32(29)38,18-16-24-8-3-1-4-9-24)19-17-25-10-5-2-6-11-25/h1-15,20,23,36-37H,16-19,21-22,34H2

InChIKey

IGCNVWGAMZYNBE-UHFFFAOYSA-N

Compound name

5-amino-N-[3-[[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]methyl]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]+	584.22138	240.3
[M+Na]+	606.20332	243.7
[M-H]-	582.20682	251.7
[M+NH4]+	601.24792	240.1
[M+K]+	622.17726	237.6
[M+H-H2O]+	566.21136	226.9
[M+HCOO]-	628.21230	251.5
[M+CH3COO]-	642.22795	244.6
[M+Na-2H]-	604.18877	242.6
[M]+	583.21355	240.4
[M]-	583.21465	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.22138

240.3

[M+Na]+

606.20332

243.7

[M-H]-

582.20682

251.7

[M+NH4]+

601.24792

240.1

[M+K]+

622.17726

237.6

[M+H-H2O]+

566.21136

226.9

[M+HCOO]-

628.21230

251.5

[M+CH3COO]-

642.22795

244.6

[M+Na-2H]-

604.18877

242.6

[M]+

583.21355

240.4

[M]-

583.21465

240.4

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

Schembl7402849

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe