PubChemLite - 3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid [4-(thiazol-2-ylsulfamoyl)-phenyl]-amide (C26H19Br2N3O7S3)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=C(O1)C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4)C(=O)C5=CC(=C(C(=C5)Br)O)Br

InChI

InChI=1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)

InChIKey

SXKBTDJJEQQEGE-UHFFFAOYSA-N

Compound name

3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide

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]+	739.88248	198.9
[M+Na]+	761.86442	208.4
[M-H]-	737.86792	211.3
[M+NH4]+	756.90902	205.1
[M+K]+	777.83836	194.8
[M+H-H2O]+	721.87246	207.8
[M+HCOO]-	783.87340	202.8
[M+CH3COO]-	797.88905	258.2
[M+Na-2H]-	759.84987	207.1
[M]+	738.87465	236.4
[M]-	738.87575	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.88248

198.9

[M+Na]+

761.86442

208.4

[M-H]-

737.86792

211.3

[M+NH4]+

756.90902

205.1

[M+K]+

777.83836

194.8

[M+H-H2O]+

721.87246

207.8

[M+HCOO]-

783.87340

202.8

[M+CH3COO]-

797.88905

258.2

[M+Na-2H]-

759.84987

207.1

[M]+

738.87465

236.4

[M]-

738.87575

236.4

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

3-(3,5-dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid [4-(thiazol-2-ylsulfamoyl)-phenyl]-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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