PubChemLite - Chembl21281 (C32H34N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H34N2O5S/c1-3-18-32(19-17-23-9-6-5-7-10-23)21-29(35)30(31(36)39-32)28(4-2)25-11-8-12-26(20-25)34-40(37,38)27-15-13-24(22-33)14-16-27/h5-16,20,28,34-35H,3-4,17-19,21H2,1-2H3

InChIKey

SWZRJQGYMCZICW-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]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]+	559.22618	247.8
[M+Na]+	581.20812	254.4
[M-H]-	557.21162	255.8
[M+NH4]+	576.25272	250.6
[M+K]+	597.18206	246.6
[M+H-H2O]+	541.21616	230.8
[M+HCOO]-	603.21710	255.1
[M+CH3COO]-	617.23275	255.6
[M+Na-2H]-	579.19357	245.5
[M]+	558.21835	245.0
[M]-	558.21945	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.22618

247.8

[M+Na]+

581.20812

254.4

[M-H]-

557.21162

255.8

[M+NH4]+

576.25272

250.6

[M+K]+

597.18206

246.6

[M+H-H2O]+

541.21616

230.8

[M+HCOO]-

603.21710

255.1

[M+CH3COO]-

617.23275

255.6

[M+Na-2H]-

579.19357

245.5

[M]+

558.21835

245.0

[M]-

558.21945

245.0

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

Chembl21281

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe