PubChemLite - Chembl480788 (C26H31N3O6S2)

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)CCCC

InChI

InChI=1S/C26H31N3O6S2/c1-4-6-14-26(15-7-5-2)19-11-9-8-10-18(19)23(30)22(24(26)31)25-27-20-13-12-17(28-36(3,32)33)16-21(20)37(34,35)29-25/h8-13,16,28,30H,4-7,14-15H2,1-3H3,(H,27,29)

InChIKey

VKRVEMROXCPNSQ-UHFFFAOYSA-N

Compound name

N-[3-(4,4-dibutyl-1-hydroxy-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]+	546.17268	221.0
[M+Na]+	568.15462	227.7
[M-H]-	544.15812	221.7
[M+NH4]+	563.19922	227.8
[M+K]+	584.12856	220.4
[M+H-H2O]+	528.16266	213.1
[M+HCOO]-	590.16360	222.9
[M+CH3COO]-	604.17925	244.8
[M+Na-2H]-	566.14007	227.3
[M]+	545.16485	227.0
[M]-	545.16595	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.17268

221.0

[M+Na]+

568.15462

227.7

[M-H]-

544.15812

221.7

[M+NH4]+

563.19922

227.8

[M+K]+

584.12856

220.4

[M+H-H2O]+

528.16266

213.1

[M+HCOO]-

590.16360

222.9

[M+CH3COO]-

604.17925

244.8

[M+Na-2H]-

566.14007

227.3

[M]+

545.16485

227.0

[M]-

545.16595

227.0

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

Chembl480788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe