2-[({(2R,4S,5R)-5-[6-(2-Methoxyphenyl)-2-methyl-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)carbamoyl]benzoic acid
12336
Reference
2-[({(2R,4S,5R)-5-[6-(2-Methoxyphenyl)-2-methyl-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)carbamoyl]benzoic acid Structure
Systematic / IUPAC Name: 2-[[(2R,4S,5R)-5-[6-(2-Methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
ID: Reference12336
Other Names: NAT13-340763
Formula: C28H30N4O4
Spectral Data
2-[({(2R,4S,5R)-5-[6-(2-Methoxyphenyl)-2-methyl-4-pyrimidinyl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)carbamoyl]benzoic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP |
| No. of Spectral Trees | 1 |
| No. of Spectra | 2867 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 3/7/2023 10:10:22 AM |
Identificators
| InChI | InChI=1S/C28H30N4O4/c1-17-30-24(22-9-5-6-10-26(22)36-2)14-25(31-17)23-16-32-12-11-18(23)13-19(32)15-29-27(33)20-7-3-4-8-21(20)28(34)35/h3-10,14,18-19,23H,11-13,15-16H2,1-2H3,(H,29,33)(H,34,35)/t18-,19+,23-/m0/s1 |
| InChI Key | XBUCSNBQGVISSR-YYDVJCTNSA-N |
| Canonical SMILES | CC1=NC(=CC(=N1)C2CN3CCC2CC3CNC(=O)C4=CC=CC=C4C(=O)O)C5=CC=CC=C5OC |
| CAS | |
| Splash | |
| Other Names | NAT13-340763 |