({2-[({(2R,4S,5R)-5-[6-(2-Bromophenyl)-2-methyl-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-[6-(2-Bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid

ID: Reference9246

Other Names: Acetic acid, 2-[[2-[[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methyl-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl]methyl]amino]-2-oxoethyl]thio]-;
NAT13-368640

Formula: C23H27BrN4O3S

Spectral Data

({2-[({(2R,4S,5R)-5-[6-(2-Bromophenyl)-2-methyl-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 625
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 1/10/2020 1:33:20 PM
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Identificators

InChI InChI=1S/C23H27BrN4O3S/c1-14-26-20(17-4-2-3-5-19(17)24)9-21(27-14)18-11-28-7-6-15(18)8-16(28)10-25-22(29)12-32-13-23(30)31/h2-5,9,15-16,18H,6-8,10-13H2,1H3,(H,25,29)(H,30,31)/t15-,16+,18-/m0/s1
InChI Key HJZCBAHQRNTYMV-JZXOWHBKSA-N
Canonical SMILES CC1=NC(=CC(=N1)C2CN3CCC2CC3CNC(=O)CSCC(=O)O)C4=CC=CC=C4Br
CAS
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Other Names Acetic acid, 2-[[2-[[[(2R,4S,5R)-5-[6-(2-bromophenyl)-2-methyl-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl]methyl]amino]-2-oxoethyl]thio]-;
NAT13-368640

In Other Databases

ChemSpider 21382045
PubChem 26742498