PubChemLite - Chembl258028 (C24H27N5O6S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CCC4CCCCC4)C5=CC=CS5)O

InChI

InChI=1S/C24H27N5O6S3/c1-37(32,33)27-16-9-10-17-19(14-16)38(34,35)28-23(25-17)20-22(30)21(18-8-5-13-36-18)26-29(24(20)31)12-11-15-6-3-2-4-7-15/h5,8-10,13-15,27,30H,2-4,6-7,11-12H2,1H3,(H,25,28)

InChIKey

LSIRVFDLEUFENT-UHFFFAOYSA-N

Compound name

N-[3-[2-(2-cyclohexylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-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]+	578.11965	223.6
[M+Na]+	600.10159	230.4
[M-H]-	576.10509	227.2
[M+NH4]+	595.14619	225.4
[M+K]+	616.07553	221.3
[M+H-H2O]+	560.10963	217.3
[M+HCOO]-	622.11057	221.1
[M+CH3COO]-	636.12622	227.2
[M+Na-2H]-	598.08704	227.2
[M]+	577.11182	223.9
[M]-	577.11292	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.11965

223.6

[M+Na]+

600.10159

230.4

[M-H]-

576.10509

227.2

[M+NH4]+

595.14619

225.4

[M+K]+

616.07553

221.3

[M+H-H2O]+

560.10963

217.3

[M+HCOO]-

622.11057

221.1

[M+CH3COO]-

636.12622

227.2

[M+Na-2H]-

598.08704

227.2

[M]+

577.11182

223.9

[M]-

577.11292

223.9

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

Chembl258028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe