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

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

ID: Reference10166

Other Names: Acetic acid, 2-[[2-[(1R,5S)-11-(3-cyanophenyl)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]-2-oxoethyl]thio]-;
NAT11-289244

Formula: C22H21N3O4S

Spectral Data

({2-[(1R,9S)-3-(3-Cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl}sulfanyl)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 2224
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6
Ionization Methods NSI
Analyzers FT
Last Modification 1/7/2021 1:13:25 PM
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Identificators

InChI InChI=1S/C22H21N3O4S/c23-8-14-2-1-3-16(6-14)18-4-5-19(26)25-10-15-7-17(22(18)25)11-24(9-15)20(27)12-30-13-21(28)29/h1-6,15,17H,7,9-13H2,(H,28,29)/t15-,17+/m0/s1
InChI Key KFERQKDAABMNGC-DOTOQJQBSA-N
Canonical SMILES C1C2CN(CC1C3=C(C=CC(=O)N3C2)C4=CC=CC(=C4)C#N)C(=O)CSCC(=O)O
CAS
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Other Names Acetic acid, 2-[[2-[(1R,5S)-11-(3-cyanophenyl)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]-2-oxoethyl]thio]-;
NAT11-289244

In Other Databases

PubChem 7662948
ChemSpider 5976940