PubChemLite - 2-[3-(2-amino-2-(2-naphthyl)acetylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid (C21H16N4O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=CC2=C1)C(C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O)N

InChI

InChI=1S/C21H16N4O5S/c22-14(12-6-5-10-3-1-2-4-11(10)9-12)19(27)23-13-7-8-31-17(13)18-24-15(21(29)30)16(26)20(28)25-18/h1-9,14,26H,22H2,(H,23,27)(H,29,30)(H,24,25,28)

InChIKey

VRVMFSKCVUNWNU-UHFFFAOYSA-N

Compound name

2-[3-[(2-amino-2-naphthalen-2-ylacetyl)amino]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]+	437.09142	196.5
[M+Na]+	459.07336	203.5
[M-H]-	435.07686	201.7
[M+NH4]+	454.11796	203.2
[M+K]+	475.04730	197.3
[M+H-H2O]+	419.08140	188.3
[M+HCOO]-	481.08234	209.5
[M+CH3COO]-	495.09799	204.1
[M+Na-2H]-	457.05881	196.6
[M]+	436.08359	197.5
[M]-	436.08469	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.09142

196.5

[M+Na]+

459.07336

203.5

[M-H]-

435.07686

201.7

[M+NH4]+

454.11796

203.2

[M+K]+

475.04730

197.3

[M+H-H2O]+

419.08140

188.3

[M+HCOO]-

481.08234

209.5

[M+CH3COO]-

495.09799

204.1

[M+Na-2H]-

457.05881

196.6

[M]+

436.08359

197.5

[M]-

436.08469

197.5

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

2-[3-(2-amino-2-(2-naphthyl)acetylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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