4-{[(2S,5aS,8aR)-1-Methyl-5-oxo-2-[3-oxo-3-(2-propyn-1-ylamino)propyl]octahydropyrrolo[3,2-E][1,4]diazepin-6(1H)-yl]methyl}benzoic acid

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

ID: Reference10227

Other Names: Benzoic acid, 4-[[(2S,5aS,8aR)-octahydro-1-methyl-5-oxo-2-[3-oxo-3-(2-propyn-1-ylamino)propyl]pyrrolo[3,2-E]-1,4-diazepin-6(1H)-yl]methyl]-;
NAT23-382984

Formula: C22H28N4O4

Spectral Data

4-{[(2S,5aS,8aR)-1-Methyl-5-oxo-2-[3-oxo-3-(2-propyn-1-ylamino)propyl]octahydropyrrolo[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.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 2
No. of Spectra 3418
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6
Ionization Methods NSI
Analyzers FT
Last Modification 2/5/2021 1:36:54 PM
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Identificators

InChI InChI=1S/C22H28N4O4/c1-3-11-23-19(27)9-8-17-13-24-21(28)20-18(25(17)2)10-12-26(20)14-15-4-6-16(7-5-15)22(29)30/h1,4-7,17-18,20H,8-14H2,2H3,(H,23,27)(H,24,28)(H,29,30)/t17-,18+,20-/m0/s1
InChI Key NUADQGUNDMRJHO-NSHGMRRFSA-N
Canonical SMILES CN1C2CCN(C2C(=O)NCC1CCC(=O)NCC#C)CC3=CC=C(C=C3)C(=O)O
CAS
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Other Names Benzoic acid, 4-[[(2S,5aS,8aR)-octahydro-1-methyl-5-oxo-2-[3-oxo-3-(2-propyn-1-ylamino)propyl]pyrrolo[3,2-E]-1,4-diazepin-6(1H)-yl]methyl]-;
NAT23-382984

In Other Databases

PubChem 45360808
ChemSpider 21382970