1-(4-Acetylphenyl)-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-(4-Acetylphenyl)-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: Reference12080

Other Names: NAT13-339578

Formula: C29H37N5O3

Spectral Data

1-(4-Acetylphenyl)-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 1990
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 12/21/2022 7:53:03 AM
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Identificators

InChI InChI=1S/C29H37N5O3/c1-19(35)21-5-7-25(8-6-21)31-29(37)30-13-26-12-22-9-10-33(26)18-24(22)17-32-14-20-11-23(16-32)27-3-2-4-28(36)34(27)15-20/h2-8,20,22-24,26H,9-18H2,1H3,(H2,30,31,37)/t20-,22-,23+,24-,26+/m0/s1
InChI Key QTWMEJZKFJLTDZ-NCDPBEIOSA-N
Canonical SMILES CC(=O)C1=CC=C(C=C1)NC(=O)NCC2CC3CCN2CC3CN4CC5CC(C4)C6=CC=CC(=O)N6C5
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Other Names NAT13-339578

In Other Databases

PubChem 40780204
ChemSpider 21381504