PubChemLite - Schembl8722041 (C32H33N3O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=NC=C(C=C4)C#N)O)CCC5=CC=CC=C5

InChI

InChI=1S/C32H33N3O5S/c1-2-16-32(17-15-22-7-4-3-5-8-22)19-27(36)30(31(37)40-32)29(24-12-13-24)25-9-6-10-26(18-25)35-41(38,39)28-14-11-23(20-33)21-34-28/h3-11,14,18,21,24,29,35-36H,2,12-13,15-17,19H2,1H3

InChIKey

PHCTYTIJYMCIAI-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-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]+	572.22138	235.1
[M+Na]+	594.20332	246.6
[M-H]-	570.20682	245.8
[M+NH4]+	589.24792	234.0
[M+K]+	610.17726	236.9
[M+H-H2O]+	554.21136	221.7
[M+HCOO]-	616.21230	243.9
[M+CH3COO]-	630.22795	256.5
[M+Na-2H]-	592.18877	235.8
[M]+	571.21355	235.7
[M]-	571.21465	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.22138

235.1

[M+Na]+

594.20332

246.6

[M-H]-

570.20682

245.8

[M+NH4]+

589.24792

234.0

[M+K]+

610.17726

236.9

[M+H-H2O]+

554.21136

221.7

[M+HCOO]-

616.21230

243.9

[M+CH3COO]-

630.22795

256.5

[M+Na-2H]-

592.18877

235.8

[M]+

571.21355

235.7

[M]-

571.21465

235.7

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

Schembl8722041

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe