{[2-({[(2R,4S,5R)-5-{2-Methyl-6-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid

ID: Reference9327

Other Names: Acetic acid, 2-[[2-[[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl]methyl]amino]-2-oxoethyl]thio]-;
NAT13-368880

Formula: C24H27F3N4O3S

Spectral Data

{[2-({[(2R,4S,5R)-5-{2-Methyl-6-[4-(trifluoromethyl)phenyl]-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 2268
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods NSI
Analyzers FT
Last Modification 2/3/2020 8:23:41 AM
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Identificators

InChI InChI=1S/C24H27F3N4O3S/c1-14-29-20(15-2-4-17(5-3-15)24(25,26)27)9-21(30-14)19-11-31-7-6-16(19)8-18(31)10-28-22(32)12-35-13-23(33)34/h2-5,9,16,18-19H,6-8,10-13H2,1H3,(H,28,32)(H,33,34)/t16-,18+,19-/m0/s1
InChI Key CMGUDOBZGDFDNG-UHOSZYNNSA-N
Canonical SMILES CC1=NC(=CC(=N1)C2CN3CCC2CC3CNC(=O)CSCC(=O)O)C4=CC=C(C=C4)C(F)(F)F
CAS
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Other Names Acetic acid, 2-[[2-[[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl]methyl]amino]-2-oxoethyl]thio]-;
NAT13-368880

In Other Databases

ChemSpider 21382087
PubChem 40777150