(2-{[(1S,11aS)-7-(1,3-Benzodioxol-5-yl)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino}-2-oxoethoxy)acetic acid

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Systematic / IUPAC Name: 2-[2-[[(6aS,7S)-2-(1,3-Benzodioxol-5-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid

ID: Reference8945

Other Names: Acetic acid, 2-[2-[[(1S,11aS)-7-(1,3-benzodioxol-5-yl)-2,3,5,10,11,11a-hexahydro-5,11-dioxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino]-2-oxoethoxy]-;
NAT3-328048

Formula: C23H21N3O8

Spectral Data

(2-{[(1S,11aS)-7-(1,3-Benzodioxol-5-yl)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino}-2-oxoethoxy)acetic 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 FAIMS
No. of Spectral Trees 1
No. of Spectra 668
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 9/20/2019 6:57:31 AM
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Identificators

InChI InChI=1S/C23H21N3O8/c27-19(9-32-10-20(28)29)24-16-5-6-26-21(16)22(30)25-15-3-1-12(7-14(15)23(26)31)13-2-4-17-18(8-13)34-11-33-17/h1-4,7-8,16,21H,5-6,9-11H2,(H,24,27)(H,25,30)(H,28,29)/t16-,21-/m0/s1
InChI Key LFTFUMCTVUHRBK-KKSFZXQISA-N
Canonical SMILES C1CN2C(C1NC(=O)COCC(=O)O)C(=O)NC3=C(C2=O)C=C(C=C3)C4=CC5=C(C=C4)OCO5
CAS
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Other Names Acetic acid, 2-[2-[[(1S,11aS)-7-(1,3-benzodioxol-5-yl)-2,3,5,10,11,11a-hexahydro-5,11-dioxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino]-2-oxoethoxy]-;
NAT3-328048

In Other Databases

ChemSpider 10115750
PubChem 11941431