4-{(1R,9S)-3-[4-(Methylsulfanyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl}-4-oxobutanoic acid
13227
Reference
4-{(1R,9S)-3-[4-(Methylsulfanyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl}-4-oxobutanoic acid Structure
Systematic / IUPAC Name: 4-[(1R,9S)-3-(4-Methylsulfanylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
ID: Reference13227
Other Names: NAT11-288460
Formula: C22H24N2O4S
Spectral Data
4-{(1R,9S)-3-[4-(Methylsulfanyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl}-4-oxobutanoic 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 | 2 |
| No. of Spectra | 1820 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 7/19/2024 8:00:30 AM |
Identificators
| InChI | InChI=1S/C22H24N2O4S/c1-29-17-4-2-15(3-5-17)18-6-7-20(26)24-12-14-10-16(22(18)24)13-23(11-14)19(25)8-9-21(27)28/h2-7,14,16H,8-13H2,1H3,(H,27,28)/t14-,16+/m0/s1 |
| InChI Key | WAQQPUVVJPUVRA-GOEBONIOSA-N |
| Canonical SMILES | CSC1=CC=C(C=C1)C2=C3C4CC(CN(C4)C(=O)CCC(=O)O)CN3C(=O)C=C2 |
| CAS | |
| Splash | |
| Other Names | NAT11-288460 |