Chembl4647601 (C24H23N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(C4=C(CCCC4)OC3=O)O

InChI

InChI=1S/C24H23N3O5S/c1-2-18(22-23(28)19-8-3-4-9-20(19)32-24(22)29)16-6-5-7-17(12-16)27-33(30,31)21-11-10-15(13-25)14-26-21/h5-7,10-12,14,18,27-28H,2-4,8-9H2,1H3

InChIKey

SEVMPYOOGNYJBJ-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8-tetrahydrochromen-3-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]+	466.143106	219.5
[M+Na]+	488.125048	227.9
[M-H]-	464.128554	225.2
[M+NH4]+	483.169653	223.9
[M+K]+	504.098988	221.2
[M+H-H2O]+	448.133090	203.3
[M+HCOO]-	510.134031	226.6
[M+CH3COO]-	524.149681	239.6
[M+Na-2H]-	486.110496	220.2
[M]+	465.13528142	215.7
[M]-	465.13637858	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.143106

219.5

[M+Na]+

488.125048

227.9

[M-H]-

464.128554

225.2

[M+NH4]+

483.169653

223.9

[M+K]+

504.098988

221.2

[M+H-H2O]+

448.133090

203.3

[M+HCOO]-

510.134031

226.6

[M+CH3COO]-

524.149681

239.6

[M+Na-2H]-

486.110496

220.2

[M]+

465.13528142

215.7

[M]-

465.13637858

215.7

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

Chembl4647601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe