PubChemLite - Chembl456132 (C24H26N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CC=C2)O)C3=CS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

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

InChIKey

PQKZAMZNEBXXRF-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-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.

Chembl456132

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe