4-{[(2S,5aS,8aR)-2-{3-[(2-Furylmethyl)amino]-3-oxopropyl}-1-methyl-5-oxooctahydropyrrolo[3,2-E][1,4]diazepin-6(1H)-yl]methyl}benzoic acid

enlarge

Systematic / IUPAC Name: 4-[[(2S,5aS,8aR)-2-[3-(Furan-2-ylmethylamino)-3-oxopropyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-E][1,4]diazepin-6-yl]methyl]benzoic acid

ID: Reference12056

Other Names: NAT23-390827

Formula: C24H30N4O5

Spectral Data

4-{[(2S,5aS,8aR)-2-{3-[(2-Furylmethyl)amino]-3-oxopropyl}-1-methyl-5-oxooctahydropyrrolo[3,2-E][1,4]diazepin-6(1H)-yl]methyl}benzoic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 1660
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 12/13/2022 11:26:27 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C24H30N4O5/c1-27-18(8-9-21(29)25-14-19-3-2-12-33-19)13-26-23(30)22-20(27)10-11-28(22)15-16-4-6-17(7-5-16)24(31)32/h2-7,12,18,20,22H,8-11,13-15H2,1H3,(H,25,29)(H,26,30)(H,31,32)/t18-,20+,22-/m0/s1
InChI Key QLJHHZSXFXCBGF-DWLFOUALSA-N
Canonical SMILES CN1C2CCN(C2C(=O)NCC1CCC(=O)NCC3=CC=CO3)CC4=CC=C(C=C4)C(=O)O
CAS
Splash
Other Names NAT23-390827

In Other Databases

PubChem 45360854
ChemSpider 21383018