(2-{(1R,9S)-3-[4-(Methylsulfanyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl}-2-oxoethoxy)acetic acid

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Systematic / IUPAC Name: 2-[2-[(1R,9S)-3-(4-Methylsulfanylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetic acid

ID: Reference10165

Other Names: Acetic acid, 2-[2-oxo-2-[(1R,5S)-1,5,6,8-tetrahydro-11-[4-(methylthio)phenyl]-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]ethoxy]-;
NAT11-288463

Formula: C22H24N2O5S

Spectral Data

(2-{(1R,9S)-3-[4-(Methylsulfanyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl}-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
No. of Spectral Trees 1
No. of Spectra 478
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers FT
Last Modification 1/7/2021 1:10:29 PM
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Identificators

InChI InChI=1S/C22H24N2O5S/c1-30-17-4-2-15(3-5-17)18-6-7-19(25)24-10-14-8-16(22(18)24)11-23(9-14)20(26)12-29-13-21(27)28/h2-7,14,16H,8-13H2,1H3,(H,27,28)/t14-,16+/m0/s1
InChI Key GTMKNLROQLNEQB-GOEBONIOSA-N
Canonical SMILES CSC1=CC=C(C=C1)C2=C3C4CC(CN(C4)C(=O)COCC(=O)O)CN3C(=O)C=C2
CAS
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Other Names Acetic acid, 2-[2-oxo-2-[(1R,5S)-1,5,6,8-tetrahydro-11-[4-(methylthio)phenyl]-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]ethoxy]-;
NAT11-288463

In Other Databases

PubChem 7144228
ChemSpider 5484967