PubChemLite - Schembl3999149 (C23H25N3O6S2)

Structural Information

Molecular Formula

SMILES

CCCCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)C

InChI

InChI=1S/C23H25N3O6S2/c1-4-5-12-23(2)16-9-7-6-8-15(16)20(27)19(21(23)28)22-24-17-11-10-14(25-33(3,29)30)13-18(17)34(31,32)26-22/h6-11,13,25,27H,4-5,12H2,1-3H3,(H,24,26)

InChIKey

BGXHOYWDLYVYAZ-UHFFFAOYSA-N

Compound name

N-[3-(4-butyl-1-hydroxy-4-methyl-3-oxonaphthalen-2-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]+	504.12575	210.1
[M+Na]+	526.10769	218.4
[M-H]-	502.11119	211.6
[M+NH4]+	521.15229	218.7
[M+K]+	542.08163	211.5
[M+H-H2O]+	486.11573	202.9
[M+HCOO]-	548.11667	213.1
[M+CH3COO]-	562.13232	236.5
[M+Na-2H]-	524.09314	217.6
[M]+	503.11792	215.4
[M]-	503.11902	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.12575

210.1

[M+Na]+

526.10769

218.4

[M-H]-

502.11119

211.6

[M+NH4]+

521.15229

218.7

[M+K]+

542.08163

211.5

[M+H-H2O]+

486.11573

202.9

[M+HCOO]-

548.11667

213.1

[M+CH3COO]-

562.13232

236.5

[M+Na-2H]-

524.09314

217.6

[M]+

503.11792

215.4

[M]-

503.11902

215.4

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

Schembl3999149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe