PubChemLite - Chembl258237 (C26H34N6O6S3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCS(=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/C26H34N6O6S3/c1-5-31(6-2)13-15-40(35,36)29-18-9-10-19-21(16-18)41(37,38)30-25(27-19)22-24(33)23(20-8-7-14-39-20)28-32(26(22)34)12-11-17(3)4/h7-10,14,16-17,29,33H,5-6,11-13,15H2,1-4H3,(H,27,30)

InChIKey

XUYNPGDPUWXDRI-UHFFFAOYSA-N

Compound name

2-(diethylamino)-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]ethanesulfonamide

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]+	623.17745	233.4
[M+Na]+	645.15939	238.6
[M-H]-	621.16289	235.5
[M+NH4]+	640.20399	233.9
[M+K]+	661.13333	230.6
[M+H-H2O]+	605.16743	227.0
[M+HCOO]-	667.16837	232.5
[M+CH3COO]-	681.18402	259.5
[M+Na-2H]-	643.14484	236.9
[M]+	622.16962	239.8
[M]-	622.17072	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.17745

233.4

[M+Na]+

645.15939

238.6

[M-H]-

621.16289

235.5

[M+NH4]+

640.20399

233.9

[M+K]+

661.13333

230.6

[M+H-H2O]+

605.16743

227.0

[M+HCOO]-

667.16837

232.5

[M+CH3COO]-

681.18402

259.5

[M+Na-2H]-

643.14484

236.9

[M]+

622.16962

239.8

[M]-

622.17072

239.8

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

Chembl258237

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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