PubChemLite - Chembl407729 (C24H26N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C=C(C(=C(C1=O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)O)C4=CC=CC=C4

InChI

InChI=1S/C24H26N4O6S2/c1-15(2)11-12-28-14-18(16-7-5-4-6-8-16)22(29)21(24(28)30)23-25-19-10-9-17(26-35(3,31)32)13-20(19)36(33,34)27-23/h4-10,13-15,26,29H,11-12H2,1-3H3,(H,25,27)

InChIKey

KVPKDKYQNKXTNZ-UHFFFAOYSA-N

Compound name

N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-5-phenylpyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	531.13668	219.1
[M+Na]+	553.11862	226.7
[M-H]-	529.12212	222.4
[M+NH4]+	548.16322	222.1
[M+K]+	569.09256	218.9
[M+H-H2O]+	513.12666	210.1
[M+HCOO]-	575.12760	222.6
[M+CH3COO]-	589.14325	241.3
[M+Na-2H]-	551.10407	222.9
[M]+	530.12885	223.4
[M]-	530.12995	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.13668

219.1

[M+Na]+

553.11862

226.7

[M-H]-

529.12212

222.4

[M+NH4]+

548.16322

222.1

[M+K]+

569.09256

218.9

[M+H-H2O]+

513.12666

210.1

[M+HCOO]-

575.12760

222.6

[M+CH3COO]-

589.14325

241.3

[M+Na-2H]-

551.10407

222.9

[M]+

530.12885

223.4

[M]-

530.12995

223.4

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

Chembl407729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe