PubChemLite - Chembl402125 (C23H27N5O6S3)

Structural Information

Molecular Formula

SMILES

CCCS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CCC(C)C)C4=CC=CS4)O

InChI

InChI=1S/C23H27N5O6S3/c1-4-12-36(31,32)26-15-7-8-16-18(13-15)37(33,34)27-22(24-16)19-21(29)20(17-6-5-11-35-17)25-28(23(19)30)10-9-14(2)3/h5-8,11,13-14,26,29H,4,9-10,12H2,1-3H3,(H,24,27)

InChIKey

YJZAJYLGGZDXRY-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]propane-1-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]+	566.11965	222.3
[M+Na]+	588.10159	230.0
[M-H]-	564.10509	223.9
[M+NH4]+	583.14619	225.0
[M+K]+	604.07553	221.0
[M+H-H2O]+	548.10963	216.6
[M+HCOO]-	610.11057	221.2
[M+CH3COO]-	624.12622	243.9
[M+Na-2H]-	586.08704	225.2
[M]+	565.11182	227.4
[M]-	565.11292	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.11965

222.3

[M+Na]+

588.10159

230.0

[M-H]-

564.10509

223.9

[M+NH4]+

583.14619

225.0

[M+K]+

604.07553

221.0

[M+H-H2O]+

548.10963

216.6

[M+HCOO]-

610.11057

221.2

[M+CH3COO]-

624.12622

243.9

[M+Na-2H]-

586.08704

225.2

[M]+

565.11182

227.4

[M]-

565.11292

227.4

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

Chembl402125

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe