1-[3-(Methylsulfanyl)phenyl]-3-{[(2R,4S,5S)-5-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1-azabicyclo[2.2.2]oct-2-yl]methyl}urea

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Systematic / IUPAC Name: 1-(3-Methylsulfanylphenyl)-3-[[(2R,4S,5S)-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

ID: Reference11779

Other Names: NAT13-339579

Formula: C28H37N5O2S

Spectral Data

1-[3-(Methylsulfanyl)phenyl]-3-{[(2R,4S,5S)-5-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1-azabicyclo[2.2.2]oct-2-yl]methyl}urea 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 1940
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 9/23/2022 6:20:50 AM
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Identificators

InChI InChI=1S/C28H37N5O2S/c1-36-25-5-2-4-23(12-25)30-28(35)29-13-24-11-20-8-9-32(24)18-22(20)17-31-14-19-10-21(16-31)26-6-3-7-27(34)33(26)15-19/h2-7,12,19-22,24H,8-11,13-18H2,1H3,(H2,29,30,35)/t19-,20-,21+,22-,24+/m0/s1
InChI Key PFRDGBFMHBILAL-QMDPOKHVSA-N
Canonical SMILES CSC1=CC=CC(=C1)NC(=O)NCC2CC3CCN2CC3CN4CC5CC(C4)C6=CC=CC(=O)N6C5
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Other Names NAT13-339579

In Other Databases

ChemSpider 21381505
PubChem 40780206