PubChemLite - Chembl259335 (C22H29N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)CC2CCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C22H29N5O6S2/c1-13(2)9-10-27-22(29)19(20(28)17(24-27)11-14-5-4-6-14)21-23-16-8-7-15(25-34(3,30)31)12-18(16)35(32,33)26-21/h7-8,12-14,25,28H,4-6,9-11H2,1-3H3,(H,23,26)

InChIKey

VBTPUPGPJRHZIS-UHFFFAOYSA-N

Compound name

N-[3-[6-(cyclobutylmethyl)-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-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]+	524.16322	218.6
[M+Na]+	546.14516	221.5
[M-H]-	522.14866	218.5
[M+NH4]+	541.18976	213.8
[M+K]+	562.11910	218.2
[M+H-H2O]+	506.15320	202.9
[M+HCOO]-	568.15414	217.6
[M+CH3COO]-	582.16979	241.8
[M+Na-2H]-	544.13061	218.8
[M]+	523.15539	229.6
[M]-	523.15649	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.16322

218.6

[M+Na]+

546.14516

221.5

[M-H]-

522.14866

218.5

[M+NH4]+

541.18976

213.8

[M+K]+

562.11910

218.2

[M+H-H2O]+

506.15320

202.9

[M+HCOO]-

568.15414

217.6

[M+CH3COO]-

582.16979

241.8

[M+Na-2H]-

544.13061

218.8

[M]+

523.15539

229.6

[M]-

523.15649

229.6

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

Chembl259335

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe