PubChemLite - Chembl415722 (C23H21N3O5S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(C4=C(CCC4)OC3=O)O

InChI

InChI=1S/C23H21N3O5S/c1-2-17(21-22(27)18-7-4-8-19(18)31-23(21)28)15-5-3-6-16(11-15)26-32(29,30)20-10-9-14(12-24)13-25-20/h3,5-6,9-11,13,17,26-27H,2,4,7-8H2,1H3

InChIKey

GDEOHSJOOBUKGL-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-(4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyran-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]+	452.12746	217.8
[M+Na]+	474.10940	227.7
[M-H]-	450.11290	224.6
[M+NH4]+	469.15400	224.8
[M+K]+	490.08334	221.1
[M+H-H2O]+	434.11744	202.9
[M+HCOO]-	496.11838	227.4
[M+CH3COO]-	510.13403	236.3
[M+Na-2H]-	472.09485	217.3
[M]+	451.11963	216.1
[M]-	451.12073	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.12746

217.8

[M+Na]+

474.10940

227.7

[M-H]-

450.11290

224.6

[M+NH4]+

469.15400

224.8

[M+K]+

490.08334

221.1

[M+H-H2O]+

434.11744

202.9

[M+HCOO]-

496.11838

227.4

[M+CH3COO]-

510.13403

236.3

[M+Na-2H]-

472.09485

217.3

[M]+

451.11963

216.1

[M]-

451.12073

216.1

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

Chembl415722

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe