PubChemLite - 5,6-dihydroxy-2-(4-{[(2-hydroxy-1-phenylethyl)amino]carbonylamino}(3-thienyl))pyrimidine-4-carboxylic acid (C18H16N4O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CO)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O

InChI

InChI=1S/C18H16N4O6S/c23-6-11(9-4-2-1-3-5-9)19-18(28)20-12-8-29-7-10(12)15-21-13(17(26)27)14(24)16(25)22-15/h1-5,7-8,11,23-24H,6H2,(H,26,27)(H2,19,20,28)(H,21,22,25)

InChIKey

SZYLVUCMRBRVLD-UHFFFAOYSA-N

Compound name

5-hydroxy-2-[4-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-3-yl]-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]+	417.08632	190.4
[M+Na]+	439.06826	194.9
[M-H]-	415.07176	193.3
[M+NH4]+	434.11286	196.2
[M+K]+	455.04220	189.7
[M+H-H2O]+	399.07630	181.9
[M+HCOO]-	461.07724	202.6
[M+CH3COO]-	475.09289	217.9
[M+Na-2H]-	437.05371	189.0
[M]+	416.07849	189.8
[M]-	416.07959	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.08632

190.4

[M+Na]+

439.06826

194.9

[M-H]-

415.07176

193.3

[M+NH4]+

434.11286

196.2

[M+K]+

455.04220

189.7

[M+H-H2O]+

399.07630

181.9

[M+HCOO]-

461.07724

202.6

[M+CH3COO]-

475.09289

217.9

[M+Na-2H]-

437.05371

189.0

[M]+

416.07849

189.8

[M]-

416.07959

189.8

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-{[(2-hydroxy-1-phenylethyl)amino]carbonylamino}(3-thienyl))pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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