PubChemLite - 5-cyano-n-[3-[1-(4-hydroxy-2-oxo-6,6-dipropyl)-5,6-dihydro-2h-pyran-3-yl)-2,2-dimethylpropyl]-phenyl]-2-pyridinesulfonamide (C28H35N3O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C#N)C(C)(C)C)O)CCC

InChI

InChI=1S/C28H35N3O5S/c1-6-13-28(14-7-2)16-22(32)24(26(33)36-28)25(27(3,4)5)20-9-8-10-21(15-20)31-37(34,35)23-12-11-19(17-29)18-30-23/h8-12,15,18,25,31-32H,6-7,13-14,16H2,1-5H3

InChIKey

FAKDTHHSOVDTMS-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-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]+	526.23702	235.6
[M+Na]+	548.21896	242.0
[M-H]-	524.22246	240.7
[M+NH4]+	543.26356	239.2
[M+K]+	564.19290	237.1
[M+H-H2O]+	508.22700	220.1
[M+HCOO]-	570.22794	240.6
[M+CH3COO]-	584.24359	251.0
[M+Na-2H]-	546.20441	234.9
[M]+	525.22919	234.1
[M]-	525.23029	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.23702

235.6

[M+Na]+

548.21896

242.0

[M-H]-

524.22246

240.7

[M+NH4]+

543.26356

239.2

[M+K]+

564.19290

237.1

[M+H-H2O]+

508.22700

220.1

[M+HCOO]-

570.22794

240.6

[M+CH3COO]-

584.24359

251.0

[M+Na-2H]-

546.20441

234.9

[M]+

525.22919

234.1

[M]-

525.23029

234.1

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

5-cyano-n-[3-[1-(4-hydroxy-2-oxo-6,6-dipropyl)-5,6-dihydro-2h-pyran-3-yl)-2,2-dimethylpropyl]-phenyl]-2-pyridinesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe