PubChemLite - 5,6-dihydroxy-2-(3-{[(2-methoxyphenyl)methoxy]carbonylamino}(2-thienyl))pyrimidine-4-carboxylic acid (C18H15N3O7S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O

InChI

InChI=1S/C18H15N3O7S/c1-27-11-5-3-2-4-9(11)8-28-18(26)19-10-6-7-29-14(10)15-20-12(17(24)25)13(22)16(23)21-15/h2-7,22H,8H2,1H3,(H,19,26)(H,24,25)(H,20,21,23)

InChIKey

KBROUDVENGSXSS-UHFFFAOYSA-N

Compound name

5-hydroxy-2-[3-[(2-methoxyphenyl)methoxycarbonylamino]thiophen-2-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]+	418.07036	191.4
[M+Na]+	440.05230	198.3
[M-H]-	416.05580	196.1
[M+NH4]+	435.09690	198.5
[M+K]+	456.02624	193.8
[M+H-H2O]+	400.06034	182.9
[M+HCOO]-	462.06128	205.3
[M+CH3COO]-	476.07693	216.9
[M+Na-2H]-	438.03775	189.9
[M]+	417.06253	195.6
[M]-	417.06363	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.07036

191.4

[M+Na]+

440.05230

198.3

[M-H]-

416.05580

196.1

[M+NH4]+

435.09690

198.5

[M+K]+

456.02624

193.8

[M+H-H2O]+

400.06034

182.9

[M+HCOO]-

462.06128

205.3

[M+CH3COO]-

476.07693

216.9

[M+Na-2H]-

438.03775

189.9

[M]+

417.06253

195.6

[M]-

417.06363

195.6

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-(3-{[(2-methoxyphenyl)methoxy]carbonylamino}(2-thienyl))pyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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