PubChemLite - 2-(3-{[n-(2-amino-1-phenylethyl)carbamoyl]amino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid (C18H17N5O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CN)NC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O

InChI

InChI=1S/C18H17N5O5S/c19-8-11(9-4-2-1-3-5-9)21-18(28)20-10-6-7-29-14(10)15-22-12(17(26)27)13(24)16(25)23-15/h1-7,11,24H,8,19H2,(H,26,27)(H2,20,21,28)(H,22,23,25)

InChIKey

PWJYPBOTKPHRAD-UHFFFAOYSA-N

Compound name

2-[3-[(2-amino-1-phenylethyl)carbamoylamino]thiophen-2-yl]-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]+	416.10231	190.8
[M+Na]+	438.08425	195.2
[M-H]-	414.08775	194.6
[M+NH4]+	433.12885	196.9
[M+K]+	454.05819	189.8
[M+H-H2O]+	398.09229	181.9
[M+HCOO]-	460.09323	204.7
[M+CH3COO]-	474.10888	222.7
[M+Na-2H]-	436.06970	189.6
[M]+	415.09448	189.0
[M]-	415.09558	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.10231

190.8

[M+Na]+

438.08425

195.2

[M-H]-

414.08775

194.6

[M+NH4]+

433.12885

196.9

[M+K]+

454.05819

189.8

[M+H-H2O]+

398.09229

181.9

[M+HCOO]-

460.09323

204.7

[M+CH3COO]-

474.10888

222.7

[M+Na-2H]-

436.06970

189.6

[M]+

415.09448

189.0

[M]-

415.09558

189.0

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

2-(3-{[n-(2-amino-1-phenylethyl)carbamoyl]amino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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