1-{[(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}-3-phenylurea

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Systematic / IUPAC Name: 1-[[(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]-3-phenylurea

ID: Reference9029

Other Names: Urea, N-phenyl-N'-[[(2R,4S,5S)-5-[[(1R,5S)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl]-1-azabicyclo[2.2.2]oct-2-yl]methyl]-;
NAT13-339576

Formula: C27H35N5O2

Spectral Data

1-{[(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}-3-phenylurea 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 FAIMS
No. of Spectral Trees 2
No. of Spectra 2055
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods NSI
Analyzers FT
Last Modification 4/2/2024 12:15:46 PM
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Identificators

InChI InChI=1S/C27H35N5O2/c33-26-8-4-7-25-21-11-19(15-32(25)26)14-30(16-21)17-22-18-31-10-9-20(22)12-24(31)13-28-27(34)29-23-5-2-1-3-6-23/h1-8,19-22,24H,9-18H2,(H2,28,29,34)/t19-,20-,21+,22-,24+/m0/s1
InChI Key HMQDCECLCNFOLW-QMDPOKHVSA-N
Canonical SMILES C1CN2CC(C1CC2CNC(=O)NC3=CC=CC=C3)CN4CC5CC(C4)C6=CC=CC(=O)N6C5
CAS
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Other Names Urea, N-phenyl-N'-[[(2R,4S,5S)-5-[[(1R,5S)-1,5,6,8-tetrahydro-8-oxo-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl]-1-azabicyclo[2.2.2]oct-2-yl]methyl]-;
NAT13-339576

In Other Databases

ChemSpider 21381502
PubChem 40780200