PubChemLite - Chembl117856 (C34H38N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H38N2O5S/c1-5-19-34(20-18-24-10-7-6-8-11-24)22-29(37)30(32(38)41-34)31(33(2,3)4)26-12-9-13-27(21-26)36-42(39,40)28-16-14-25(23-35)15-17-28/h6-17,21,31,36-37H,5,18-20,22H2,1-4H3

InChIKey

HDLWNHFOXFISPE-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide

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]+	587.25738	256.9
[M+Na]+	609.23932	262.8
[M-H]-	585.24282	264.7
[M+NH4]+	604.28392	258.7
[M+K]+	625.21326	255.7
[M+H-H2O]+	569.24736	240.2
[M+HCOO]-	631.24830	262.2
[M+CH3COO]-	645.26395	260.5
[M+Na-2H]-	607.22477	255.0
[M]+	586.24955	254.1
[M]-	586.25065	254.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.25738

256.9

[M+Na]+

609.23932

262.8

[M-H]-

585.24282

264.7

[M+NH4]+

604.28392

258.7

[M+K]+

625.21326

255.7

[M+H-H2O]+

569.24736

240.2

[M+HCOO]-

631.24830

262.2

[M+CH3COO]-

645.26395

260.5

[M+Na-2H]-

607.22477

255.0

[M]+

586.24955

254.1

[M]-

586.25065

254.1

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

Chembl117856

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe