(2S,5aS,8aR)-2-[3-(4-Hydroxy-1-piperidinyl)-3-oxopropyl]-1-methyl-6-[4-(methylsulfonyl)benzyl]octahydropyrrolo[3,2-E][1,4]diazepin-5(2H)-one
12618
Reference
(2S,5aS,8aR)-2-[3-(4-Hydroxy-1-piperidinyl)-3-oxopropyl]-1-methyl-6-[4-(methylsulfonyl)benzyl]octahydropyrrolo[3,2-E][1,4]diazepin-5(2H)-one Structure
Systematic / IUPAC Name: (2S,5aS,8aR)-2-[3-(4-Hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-[(4-methylsulfonylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-E][1,4]diazepin-5-one
ID: Reference12618
Other Names: NAT23-391320
Formula: C24H36N4O5S
Spectral Data
(2S,5aS,8aR)-2-[3-(4-Hydroxy-1-piperidinyl)-3-oxopropyl]-1-methyl-6-[4-(methylsulfonyl)benzyl]octahydropyrrolo[3,2-E][1,4]diazepin-5(2H)-one 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 | 1830 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 6/30/2023 7:33:10 AM |
Identificators
| InChI | InChI=1S/C24H36N4O5S/c1-26-18(5-8-22(30)27-12-9-19(29)10-13-27)15-25-24(31)23-21(26)11-14-28(23)16-17-3-6-20(7-4-17)34(2,32)33/h3-4,6-7,18-19,21,23,29H,5,8-16H2,1-2H3,(H,25,31)/t18-,21+,23-/m0/s1 |
| InChI Key | AJKAHXARFBVSMY-ZEYPLWLESA-N |
| Canonical SMILES | CN1C2CCN(C2C(=O)NCC1CCC(=O)N3CCC(CC3)O)CC4=CC=C(C=C4)S(=O)(=O)C |
| CAS | |
| Splash | |
| Other Names | NAT23-391320 |