PubChemLite - Chembl21798 (C36H32N4O7S2)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C#N)C3=C(CC(OC3=O)(CC)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C#N)O

InChI

InChI=1S/C36H32N4O7S2/c1-3-32(26-7-5-9-28(19-26)39-48(43,44)30-15-11-24(22-37)12-16-30)34-33(41)21-36(4-2,47-35(34)42)27-8-6-10-29(20-27)40-49(45,46)31-17-13-25(23-38)14-18-31/h5-20,32,39-41H,3-4,21H2,1-2H3

InChIKey

OUIJKQZPDUORFC-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[1-[2-[3-[(4-cyanophenyl)sulfonylamino]phenyl]-2-ethyl-4-hydroxy-6-oxo-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]+	697.17854	277.2
[M+Na]+	719.16048	284.4
[M-H]-	695.16398	283.4
[M+NH4]+	714.20508	274.8
[M+K]+	735.13442	277.0
[M+H-H2O]+	679.16852	259.1
[M+HCOO]-	741.16946	276.1
[M+CH3COO]-	755.18511	272.9
[M+Na-2H]-	717.14593	274.0
[M]+	696.17071	270.0
[M]-	696.17181	270.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.17854

277.2

[M+Na]+

719.16048

284.4

[M-H]-

695.16398

283.4

[M+NH4]+

714.20508

274.8

[M+K]+

735.13442

277.0

[M+H-H2O]+

679.16852

259.1

[M+HCOO]-

741.16946

276.1

[M+CH3COO]-

755.18511

272.9

[M+Na-2H]-

717.14593

274.0

[M]+

696.17071

270.0

[M]-

696.17181

270.0

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

Chembl21798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe