({2-[({(2R,4S,5R)-5-[2-Methyl-6-(2-thienyl)-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)amino]-2-oxoethyl}sulfanyl)acetic acid

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Systematic / IUPAC Name: 2-[2-[[(2R,4S,5R)-5-(2-Methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid

ID: Reference12900

Other Names: NAT13-342685

Formula: C21H26N4O3S2

Spectral Data

({2-[({(2R,4S,5R)-5-[2-Methyl-6-(2-thienyl)-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)amino]-2-oxoethyl}sulfanyl)acetic 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 2204
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 12/12/2023 1:12:35 PM
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Identificators

InChI InChI=1S/C21H26N4O3S2/c1-13-23-17(8-18(24-13)19-3-2-6-30-19)16-10-25-5-4-14(16)7-15(25)9-22-20(26)11-29-12-21(27)28/h2-3,6,8,14-16H,4-5,7,9-12H2,1H3,(H,22,26)(H,27,28)/t14-,15+,16-/m0/s1
InChI Key SMJUHXOHQAPKSR-XHSDSOJGSA-N
Canonical SMILES CC1=NC(=CC(=N1)C2CN3CCC2CC3CNC(=O)CSCC(=O)O)C4=CC=CS4
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Other Names NAT13-342685

In Other Databases

ChemSpider 21381934
PubChem 40777056