4-{[(1S,11aS)-5,11-Dioxo-7-(2-thienyl)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino}-4-oxobutanoic acid
12311
Reference
4-{[(1S,11aS)-5,11-Dioxo-7-(2-thienyl)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino}-4-oxobutanoic acid Structure
Systematic / IUPAC Name: 4-[[(6aS,7S)-6,11-Dioxo-2-thiophen-2-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-4-oxobutanoic acid
ID: Reference12311
Other Names: NAT3-328151
Formula: C20H19N3O5S
Spectral Data
4-{[(1S,11aS)-5,11-Dioxo-7-(2-thienyl)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino}-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 | 1 |
| No. of Spectra | 3146 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 2/27/2023 12:28:13 PM |
Identificators
| InChI | InChI=1S/C20H19N3O5S/c24-16(5-6-17(25)26)21-14-7-8-23-18(14)19(27)22-13-4-3-11(10-12(13)20(23)28)15-2-1-9-29-15/h1-4,9-10,14,18H,5-8H2,(H,21,24)(H,22,27)(H,25,26)/t14-,18-/m0/s1 |
| InChI Key | CJKNNYOLXCALHW-KSSFIOAISA-N |
| Canonical SMILES | C1CN2C(C1NC(=O)CCC(=O)O)C(=O)NC3=C(C2=O)C=C(C=C3)C4=CC=CS4 |
| CAS | |
| Splash | |
| Other Names | NAT3-328151 |