(2S,5aS,8aR)-6-(3-Chlorobenzyl)-2-[3-(4-hydroxy-1-piperidinyl)-3-oxopropyl]-1-methyloctahydropyrrolo[3,2-E][1,4]diazepin-5(2H)-one
12123
Reference
(2S,5aS,8aR)-6-(3-Chlorobenzyl)-2-[3-(4-hydroxy-1-piperidinyl)-3-oxopropyl]-1-methyloctahydropyrrolo[3,2-E][1,4]diazepin-5(2H)-one Structure
Systematic / IUPAC Name: (2S,5aS,8aR)-6-[(3-Chlorophenyl)methyl]-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-E][1,4]diazepin-5-one
ID: Reference12123
Other Names: NAT23-391313
Formula: C23H33ClN4O3
Spectral Data
(2S,5aS,8aR)-6-(3-Chlorobenzyl)-2-[3-(4-hydroxy-1-piperidinyl)-3-oxopropyl]-1-methyloctahydropyrrolo[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 | 2000 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 1/13/2023 8:31:14 AM |
Identificators
| InChI | InChI=1S/C23H33ClN4O3/c1-26-18(5-6-21(30)27-10-7-19(29)8-11-27)14-25-23(31)22-20(26)9-12-28(22)15-16-3-2-4-17(24)13-16/h2-4,13,18-20,22,29H,5-12,14-15H2,1H3,(H,25,31)/t18-,20+,22-/m0/s1 |
| InChI Key | SRRGKSIJZSKGGB-DWLFOUALSA-N |
| Canonical SMILES | CN1C2CCN(C2C(=O)NCC1CCC(=O)N3CCC(CC3)O)CC4=CC(=CC=C4)Cl |
| CAS | |
| Splash | |
| Other Names | NAT23-391313 |