PubChemLite - 2-[5-chloro-2-(2-naphthylsulfonylamino)-3-(thiophene-2-carbonylamino)phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid (C26H17ClN4O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NC3=C(C=C(C=C3NC(=O)C4=CC=CS4)Cl)C5=NC(=C(C(=O)N5)O)C(=O)O

InChI

InChI=1S/C26H17ClN4O7S2/c27-15-11-17(23-29-21(26(35)36)22(32)25(34)30-23)20(18(12-15)28-24(33)19-6-3-9-39-19)31-40(37,38)16-8-7-13-4-1-2-5-14(13)10-16/h1-12,31-32H,(H,28,33)(H,35,36)(H,29,30,34)

InChIKey

QJNWUKFGIIBKEI-UHFFFAOYSA-N

Compound name

2-[5-chloro-2-(naphthalen-2-ylsulfonylamino)-3-(thiophene-2-carbonylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

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]+	597.02998	226.7
[M+Na]+	619.01192	234.2
[M-H]-	595.01542	235.0
[M+NH4]+	614.05652	228.1
[M+K]+	634.98586	227.0
[M+H-H2O]+	579.01996	219.8
[M+HCOO]-	641.02090	230.6
[M+CH3COO]-	655.03655	232.3
[M+Na-2H]-	616.99737	230.5
[M]+	596.02215	233.3
[M]-	596.02325	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.02998

226.7

[M+Na]+

619.01192

234.2

[M-H]-

595.01542

235.0

[M+NH4]+

614.05652

228.1

[M+K]+

634.98586

227.0

[M+H-H2O]+

579.01996

219.8

[M+HCOO]-

641.02090

230.6

[M+CH3COO]-

655.03655

232.3

[M+Na-2H]-

616.99737

230.5

[M]+

596.02215

233.3

[M]-

596.02325

233.3

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

2-[5-chloro-2-(2-naphthylsulfonylamino)-3-(thiophene-2-carbonylamino)phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe