PubChemLite - Schembl7409896 (C28H35N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(CC(OC3=O)(CC(C)C)CC(C)C)O

InChI

InChI=1S/C28H35N3O5S/c1-6-23(26-24(32)15-28(13-18(2)3,14-19(4)5)36-27(26)33)21-8-7-9-22(12-21)31-37(34,35)25-11-10-20(16-29)17-30-25/h7-12,17-19,23,31-32H,6,13-15H2,1-5H3

InChIKey

QJPCHBQDKXQNOX-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-[4-hydroxy-2,2-bis(2-methylpropyl)-6-oxo-3H-pyran-5-yl]propyl]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	233.2
[M+Na]+	548.21896	238.7
[M-H]-	524.22246	238.0
[M+NH4]+	543.26356	236.4
[M+K]+	564.19290	234.1
[M+H-H2O]+	508.22700	217.6
[M+HCOO]-	570.22794	237.7
[M+CH3COO]-	584.24359	252.7
[M+Na-2H]-	546.20441	229.6
[M]+	525.22919	231.3
[M]-	525.23029	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.23702

233.2

[M+Na]+

548.21896

238.7

[M-H]-

524.22246

238.0

[M+NH4]+

543.26356

236.4

[M+K]+

564.19290

234.1

[M+H-H2O]+

508.22700

217.6

[M+HCOO]-

570.22794

237.7

[M+CH3COO]-

584.24359

252.7

[M+Na-2H]-

546.20441

229.6

[M]+

525.22919

231.3

[M]-

525.23029

231.3

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

Schembl7409896

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe