5-({(2S,11aS)-7-[(E)-2-(4-Methoxyphenyl)vinyl]-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl}amino)-3,3-dimethyl-5-oxopentanoic acid

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

ID: Reference12836

Other Names: NAT3-328477

Formula: C28H31N3O6

Spectral Data

5-({(2S,11aS)-7-[(E)-2-(4-Methoxyphenyl)vinyl]-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl}amino)-3,3-dimethyl-5-oxopentanoic 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 1
No. of Spectra 3149
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 10/23/2023 10:03:05 AM
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Identificators

InChI InChI=1S/C28H31N3O6/c1-28(2,15-25(33)34)14-24(32)29-19-13-23-26(35)30-22-11-8-18(12-21(22)27(36)31(23)16-19)5-4-17-6-9-20(37-3)10-7-17/h4-12,19,23H,13-16H2,1-3H3,(H,29,32)(H,30,35)(H,33,34)/b5-4+/t19-,23-/m0/s1
InChI Key MHNUFKZWKIMNFV-CJELOZRXSA-N
Canonical SMILES CC(C)(CC(=O)NC1CC2C(=O)NC3=C(C=C(C=C3)C=CC4=CC=C(C=C4)OC)C(=O)N2C1)CC(=O)O
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Other Names NAT3-328477

In Other Databases

ChemSpider 7706147
PubChem 9421208