PubChemLite - Schembl7408314 (C34H31N3O5S)

Structural Information

Molecular Formula

SMILES

C1C(=C(C(=O)OC1(CCC2=CC=CC=C2)CCC3=CC=CC=C3)CC4=CC(=CC=C4)NS(=O)(=O)C5=NC=C(C=C5)C#N)O

InChI

InChI=1S/C34H31N3O5S/c35-23-28-14-15-32(36-24-28)43(40,41)37-29-13-7-12-27(20-29)21-30-31(38)22-34(42-33(30)39,18-16-25-8-3-1-4-9-25)19-17-26-10-5-2-6-11-26/h1-15,20,24,37-38H,16-19,21-22H2

InChIKey

KLHPCSQWFNGGCD-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]methyl]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]+	594.20568	255.2
[M+Na]+	616.18762	262.4
[M-H]-	592.19112	263.7
[M+NH4]+	611.23222	254.6
[M+K]+	632.16156	252.8
[M+H-H2O]+	576.19566	235.8
[M+HCOO]-	638.19660	262.3
[M+CH3COO]-	652.21225	257.6
[M+Na-2H]-	614.17307	254.7
[M]+	593.19785	250.8
[M]-	593.19895	250.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.20568

255.2

[M+Na]+

616.18762

262.4

[M-H]-

592.19112

263.7

[M+NH4]+

611.23222

254.6

[M+K]+

632.16156

252.8

[M+H-H2O]+

576.19566

235.8

[M+HCOO]-

638.19660

262.3

[M+CH3COO]-

652.21225

257.6

[M+Na-2H]-

614.17307

254.7

[M]+

593.19785

250.8

[M]-

593.19895

250.8

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

Schembl7408314

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe