PubChemLite - Chembl479978 (C27H31N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H31N3O6S/c1-3-5-13-27(14-6-4-2)19-10-8-7-9-18(19)24(32)23(25(27)33)26-29-20-12-11-17(36-16-22(28)31)15-21(20)37(34,35)30-26/h7-12,15,32H,3-6,13-14,16H2,1-2H3,(H2,28,31)(H,29,30)

InChIKey

NBOUZDCWYWWNDJ-UHFFFAOYSA-N

Compound name

2-[[3-(4,4-dibutyl-1-hydroxy-3-oxonaphthalen-2-yl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

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]+	526.20064	221.5
[M+Na]+	548.18258	228.1
[M-H]-	524.18608	222.9
[M+NH4]+	543.22718	228.8
[M+K]+	564.15652	221.9
[M+H-H2O]+	508.19062	212.1
[M+HCOO]-	570.19156	227.9
[M+CH3COO]-	584.20721	244.8
[M+Na-2H]-	546.16803	223.2
[M]+	525.19281	226.6
[M]-	525.19391	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.20064

221.5

[M+Na]+

548.18258

228.1

[M-H]-

524.18608

222.9

[M+NH4]+

543.22718

228.8

[M+K]+

564.15652

221.9

[M+H-H2O]+

508.19062

212.1

[M+HCOO]-

570.19156

227.9

[M+CH3COO]-

584.20721

244.8

[M+Na-2H]-

546.16803

223.2

[M]+

525.19281

226.6

[M]-

525.19391

226.6

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

Chembl479978

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe