PubChemLite - 2-(3-{[3-((1e)-2-methylprop-1-enyl)-2,2-dimethylcyclopropyl]carbonylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid (C19H21N3O5S)

Structural Information

Molecular Formula

SMILES

CC(=CC1C(C1(C)C)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C

InChI

InChI=1S/C19H21N3O5S/c1-8(2)7-9-11(19(9,3)4)16(24)20-10-5-6-28-14(10)15-21-12(18(26)27)13(23)17(25)22-15/h5-7,9,11,23H,1-4H3,(H,20,24)(H,26,27)(H,21,22,25)

InChIKey

GSIHPGLJIYTLFG-UHFFFAOYSA-N

Compound name

2-[3-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]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]+	404.12746	185.8
[M+Na]+	426.10940	194.7
[M-H]-	402.11290	190.6
[M+NH4]+	421.15400	191.8
[M+K]+	442.08334	187.6
[M+H-H2O]+	386.11744	180.9
[M+HCOO]-	448.11838	197.0
[M+CH3COO]-	462.13403	220.2
[M+Na-2H]-	424.09485	181.9
[M]+	403.11963	191.3
[M]-	403.12073	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.12746

185.8

[M+Na]+

426.10940

194.7

[M-H]-

402.11290

190.6

[M+NH4]+

421.15400

191.8

[M+K]+

442.08334

187.6

[M+H-H2O]+

386.11744

180.9

[M+HCOO]-

448.11838

197.0

[M+CH3COO]-

462.13403

220.2

[M+Na-2H]-

424.09485

181.9

[M]+

403.11963

191.3

[M]-

403.12073

191.3

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

2-(3-{[3-((1e)-2-methylprop-1-enyl)-2,2-dimethylcyclopropyl]carbonylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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