PubChemLite - Chembl456343 (C23H26N4O6S3)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=CS(=O)(=O)C4=C(N3)C=CC(=C4)N(C)S(=O)(=O)C

InChI

InChI=1S/C23H26N4O6S3/c1-14(2)9-10-27-23(29)20(22(28)21(25-27)18-6-5-11-34-18)17-13-36(32,33)19-12-15(7-8-16(19)24-17)26(3)35(4,30)31/h5-8,11-14,24,28H,9-10H2,1-4H3

InChIKey

IXGLSUOHVBYTOR-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide

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]+	551.10872	220.3
[M+Na]+	573.09066	227.9
[M-H]-	549.09416	224.3
[M+NH4]+	568.13526	225.3
[M+K]+	589.06460	220.6
[M+H-H2O]+	533.09870	214.5
[M+HCOO]-	595.09964	220.4
[M+CH3COO]-	609.11529	244.1
[M+Na-2H]-	571.07611	222.7
[M]+	550.10089	226.3
[M]-	550.10199	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.10872

220.3

[M+Na]+

573.09066

227.9

[M-H]-

549.09416

224.3

[M+NH4]+

568.13526

225.3

[M+K]+

589.06460

220.6

[M+H-H2O]+

533.09870

214.5

[M+HCOO]-

595.09964

220.4

[M+CH3COO]-

609.11529

244.1

[M+Na-2H]-

571.07611

222.7

[M]+

550.10089

226.3

[M]-

550.10199

226.3

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

Chembl456343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe