4-({(2S)-2-[3-(4-Amino-5-pyrimidinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}methyl)benzoic acid

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Systematic / IUPAC Name: 4-[[(2S)-2-[3-(4-Aminopyrimidin-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid

ID: Reference10850

Other Names: Benzoic acid, 4-[[(2S)-2-[3-(4-amino-5-pyrimidinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl]methyl]-;
NAT18-473375

Formula: C18H18N6O3

Spectral Data

4-({(2S)-2-[3-(4-Amino-5-pyrimidinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}methyl)benzoic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 869
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 9/14/2021 7:18:03 AM
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Identificators

InChI InChI=1S/C18H18N6O3/c19-15-13(8-20-10-21-15)16-22-17(27-23-16)14-2-1-7-24(14)9-11-3-5-12(6-4-11)18(25)26/h3-6,8,10,14H,1-2,7,9H2,(H,25,26)(H2,19,20,21)/t14-/m0/s1
InChI Key SDEBFJPYDGLDOG-AWEZNQCLSA-N
Canonical SMILES C1CC(N(C1)CC2=CC=C(C=C2)C(=O)O)C3=NC(=NO3)C4=CN=CN=C4N
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Other Names Benzoic acid, 4-[[(2S)-2-[3-(4-amino-5-pyrimidinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl]methyl]-;
NAT18-473375

In Other Databases

ChemSpider 29858204
PubChem 45783728