[(4S,4aR,7R,8R,8aS)-2-[(2-Chloroisonicotinoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-4-yl]acetic acid
11455
Reference
[(4S,4aR,7R,8R,8aS)-2-[(2-Chloroisonicotinoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-4-yl]acetic acid Structure
Systematic / IUPAC Name: 2-[(4S,4aR,7R,8R,8aS)-2-[(2-Chloropyridine-4-carbonyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
ID: Reference11455
Other Names: NAT8-264053
Formula: C22H26ClN3O5S
Spectral Data
[(4S,4aR,7R,8R,8aS)-2-[(2-Chloroisonicotinoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-4-yl]acetic 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 | 949 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 6/10/2022 9:52:55 AM |
Identificators
| InChI | InChI=1S/C22H26ClN3O5S/c1-21-5-3-15(28)22(2,10-27)14(21)9-13-18(12(21)8-17(29)30)25-20(32-13)26-19(31)11-4-6-24-16(23)7-11/h4,6-7,12,14-15,27-28H,3,5,8-10H2,1-2H3,(H,29,30)(H,25,26,31)/t12-,14+,15-,21+,22+/m1/s1 |
| InChI Key | RXLUNYODDOORKT-DPNDITPXSA-N |
| Canonical SMILES | CC12CCC(C(C1CC3=C(C2CC(=O)O)N=C(S3)NC(=O)C4=CC(=NC=C4)Cl)(C)CO)O |
| CAS | |
| Splash | |
| Other Names | NAT8-264053 |