5,6-dihydroxy-2-[4-({[(4-phenylphenyl)sulfonyl]amino}carbonylamino)(3-thienyl)]pyrimidine-4-carboxylic acid (C22H16N4O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C22H16N4O7S2/c27-18-17(21(29)30)24-19(25-20(18)28)15-10-34-11-16(15)23-22(31)26-35(32,33)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11,27H,(H,29,30)(H2,23,26,31)(H,24,25,28)

InChIKey

RHZGKPRWQJNGNL-UHFFFAOYSA-N

Compound name

5-hydroxy-6-oxo-2-[4-[(4-phenylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-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]+	513.053276	212.1
[M+Na]+	535.035218	217.6
[M-H]-	511.038724	218.9
[M+NH4]+	530.079823	214.5
[M+K]+	551.009158	210.7
[M+H-H2O]+	495.043260	203.9
[M+HCOO]-	557.044201	220.5
[M+CH3COO]-	571.059851	233.8
[M+Na-2H]-	533.020666	214.0
[M]+	512.04545142	213.4
[M]-	512.04654858	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.053276

212.1

[M+Na]+

535.035218

217.6

[M-H]-

511.038724

218.9

[M+NH4]+

530.079823

214.5

[M+K]+

551.009158

210.7

[M+H-H2O]+

495.043260

203.9

[M+HCOO]-

557.044201

220.5

[M+CH3COO]-

571.059851

233.8

[M+Na-2H]-

533.020666

214.0

[M]+

512.04545142

213.4

[M]-

512.04654858

213.4

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

5,6-dihydroxy-2-[4-({[(4-phenylphenyl)sulfonyl]amino}carbonylamino)(3-thienyl)]pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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