(4S,6S)-6-Isobutyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid

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Systematic / IUPAC Name: (9S,11S)-3-[(1-Methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid

ID: Reference10727

Other Names: NAT33-501721

Formula: C21H26N4O2

Spectral Data

(4S,6S)-6-Isobutyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic 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 2780
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 8/6/2021 6:29:49 AM
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Identificators

InChI InChI=1S/C21H26N4O2/c1-13(2)9-16-15-5-4-6-18-20(15)14(10-17(23-16)21(26)27)11-25(18)12-19-22-7-8-24(19)3/h4-8,11,13,16-17,23H,9-10,12H2,1-3H3,(H,26,27)/t16-,17-/m0/s1
InChI Key AUEBIYSREUSMMM-IRXDYDNUSA-N
Canonical SMILES CC(C)CC1C2=C3C(=CN(C3=CC=C2)CC4=NC=CN4C)CC(N1)C(=O)O
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Other Names NAT33-501721

In Other Databases

PubChem 51138178
ChemSpider 31014574