(2-{[(1S,11aS)-7-(2,4-Difluorophenyl)-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-(2,4-Difluorophenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]amino]-2-oxoethoxy]acetic acid

ID: Reference8948

Other Names: Acetic acid, 2-[2-[[(1S,11aS)-7-(2,4-difluorophenyl)-2,3,5,10,11,11a-hexahydro-5,11-dioxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino]-2-oxoethoxy]-;
NAT3-328243

Formula: C22H19F2N3O6

Spectral Data

(2-{[(1S,11aS)-7-(2,4-Difluorophenyl)-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 965
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods NSI
Analyzers FT
Last Modification 9/20/2019 7:00:43 AM
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Identificators

InChI InChI=1S/C22H19F2N3O6/c23-12-2-3-13(15(24)8-12)11-1-4-16-14(7-11)22(32)27-6-5-17(20(27)21(31)26-16)25-18(28)9-33-10-19(29)30/h1-4,7-8,17,20H,5-6,9-10H2,(H,25,28)(H,26,31)(H,29,30)/t17-,20-/m0/s1
InChI Key RFMKPLQMSXSPIK-PXNSSMCTSA-N
Canonical SMILES C1CN2C(C1NC(=O)COCC(=O)O)C(=O)NC3=C(C2=O)C=C(C=C3)C4=C(C=C(C=C4)F)F
CAS
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Other Names Acetic acid, 2-[2-[[(1S,11aS)-7-(2,4-difluorophenyl)-2,3,5,10,11,11a-hexahydro-5,11-dioxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-1-yl]amino]-2-oxoethoxy]-;
NAT3-328243

In Other Databases

PubChem 11941543
ChemSpider 10115862