PubChemLite - {5,6-dihydroxy-2-[3-(phenylcarbonylamino)(2-thienyl)]pyrimidin-4-ylcarbonyloxy}methyl 2,2-dimethylpropanoate (C22H21N3O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)OCOC(=O)C1=C(C(=O)NC(=N1)C2=C(C=CS2)NC(=O)C3=CC=CC=C3)O

InChI

InChI=1S/C22H21N3O7S/c1-22(2,3)21(30)32-11-31-20(29)14-15(26)19(28)25-17(24-14)16-13(9-10-33-16)23-18(27)12-7-5-4-6-8-12/h4-10,26H,11H2,1-3H3,(H,23,27)(H,24,25,28)

InChIKey

FHYGOPLUYOUZAR-UHFFFAOYSA-N

Compound name

2,2-dimethylpropanoyloxymethyl 2-(3-benzamidothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

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]+	472.11730	208.6
[M+Na]+	494.09924	213.5
[M-H]-	470.10274	214.0
[M+NH4]+	489.14384	213.9
[M+K]+	510.07318	209.9
[M+H-H2O]+	454.10728	199.9
[M+HCOO]-	516.10822	220.2
[M+CH3COO]-	530.12387	228.5
[M+Na-2H]-	492.08469	206.7
[M]+	471.10947	213.5
[M]-	471.11057	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.11730

208.6

[M+Na]+

494.09924

213.5

[M-H]-

470.10274

214.0

[M+NH4]+

489.14384

213.9

[M+K]+

510.07318

209.9

[M+H-H2O]+

454.10728

199.9

[M+HCOO]-

516.10822

220.2

[M+CH3COO]-

530.12387

228.5

[M+Na-2H]-

492.08469

206.7

[M]+

471.10947

213.5

[M]-

471.11057

213.5

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-(phenylcarbonylamino)(2-thienyl)]pyrimidin-4-ylcarbonyloxy}methyl 2,2-dimethylpropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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