PubChemLite - Nsc694554 (C27H21N3O6S3)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)N4C(=O)C5=CC=CC=C5S4

InChI

InChI=1S/C27H21N3O6S3/c1-18(31)28-19-6-14-24(15-7-19)39(35,36)29-20-8-12-22(13-9-20)38(33,34)23-16-10-21(11-17-23)30-27(32)25-4-2-3-5-26(25)37-30/h2-17,29H,1H3,(H,28,31)

InChIKey

VCMJNPXGKDLIBW-UHFFFAOYSA-N

Compound name

N-[4-[[4-[4-(3-oxo-1,2-benzothiazol-2-yl)phenyl]sulfonylphenyl]sulfamoyl]phenyl]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]+	580.06655	235.9
[M+Na]+	602.04849	243.6
[M-H]-	578.05199	246.5
[M+NH4]+	597.09309	239.9
[M+K]+	618.02243	235.4
[M+H-H2O]+	562.05653	227.8
[M+HCOO]-	624.05747	243.4
[M+CH3COO]-	638.07312	241.7
[M+Na-2H]-	600.03394	242.7
[M]+	579.05872	240.9
[M]-	579.05982	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.06655

235.9

[M+Na]+

602.04849

243.6

[M-H]-

578.05199

246.5

[M+NH4]+

597.09309

239.9

[M+K]+

618.02243

235.4

[M+H-H2O]+

562.05653

227.8

[M+HCOO]-

624.05747

243.4

[M+CH3COO]-

638.07312

241.7

[M+Na-2H]-

600.03394

242.7

[M]+

579.05872

240.9

[M]-

579.05982

240.9

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

Nsc694554

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe