PubChemLite - Chembl476559 (C21H26N6O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CCC4CC4)N5CCCC5)O

InChI

InChI=1S/C21H26N6O6S2/c1-34(30,31)24-14-6-7-15-16(12-14)35(32,33)25-19(22-15)17-18(28)20(26-9-2-3-10-26)23-27(21(17)29)11-8-13-4-5-13/h6-7,12-13,24,28H,2-5,8-11H2,1H3,(H,22,25)

InChIKey

KMOJGDJFMHWZFM-UHFFFAOYSA-N

Compound name

N-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-pyrrolidin-1-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]+	523.14278	220.2
[M+Na]+	545.12472	229.2
[M-H]-	521.12822	224.2
[M+NH4]+	540.16932	218.9
[M+K]+	561.09866	220.1
[M+H-H2O]+	505.13276	214.5
[M+HCOO]-	567.13370	222.4
[M+CH3COO]-	581.14935	224.6
[M+Na-2H]-	543.11017	220.9
[M]+	522.13495	224.6
[M]-	522.13605	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.14278

220.2

[M+Na]+

545.12472

229.2

[M-H]-

521.12822

224.2

[M+NH4]+

540.16932

218.9

[M+K]+

561.09866

220.1

[M+H-H2O]+

505.13276

214.5

[M+HCOO]-

567.13370

222.4

[M+CH3COO]-

581.14935

224.6

[M+Na-2H]-

543.11017

220.9

[M]+

522.13495

224.6

[M]-

522.13605

224.6

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

Chembl476559

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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