N-[(4S,4aR,7R,8R,8aS)-7-Hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-{2-oxo-2-[(3-pyridinylmethyl)amino]ethyl}-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl]cyclohexanecarboxamide
11431
Reference
N-[(4S,4aR,7R,8R,8aS)-7-Hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-{2-oxo-2-[(3-pyridinylmethyl)amino]ethyl}-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl]cyclohexanecarboxamide Structure
Systematic / IUPAC Name: N-[(4S,4aR,7R,8R,8aS)-7-Hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide
ID: Reference11431
Other Names: NAT8-263914
Formula: C29H40N4O4S
Spectral Data
N-[(4S,4aR,7R,8R,8aS)-7-Hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-{2-oxo-2-[(3-pyridinylmethyl)amino]ethyl}-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl]cyclohexanecarboxamide 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 | 2065 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 5/31/2022 11:31:26 AM |
Identificators
| InChI | InChI=1S/C29H40N4O4S/c1-28-11-10-23(35)29(2,17-34)22(28)14-21-25(20(28)13-24(36)31-16-18-7-6-12-30-15-18)32-27(38-21)33-26(37)19-8-4-3-5-9-19/h6-7,12,15,19-20,22-23,34-35H,3-5,8-11,13-14,16-17H2,1-2H3,(H,31,36)(H,32,33,37)/t20-,22+,23-,28+,29+/m1/s1 |
| InChI Key | VBMQUPDXLLVKSI-RUMONJKUSA-N |
| Canonical SMILES | CC12CCC(C(C1CC3=C(C2CC(=O)NCC4=CN=CC=C4)N=C(S3)NC(=O)C5CCCCC5)(C)CO)O |
| CAS | |
| Splash | |
| Other Names | NAT8-263914 |