3-(3-sec-Butyl-6-isopropyl-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-16-yl)-2-methylpropanoic acid

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Systematic / IUPAC Name: 3-(16-Butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid

ID: Reference8062

Other Names: 3-[6-Isopropyl-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxo-3-(sec-butyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid ;
Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-16-propanoic acid, eicosahydro-α,5,8,9-tetramethyl-6-(1-methylethyl)-3-(1-methylpropyl)-1,4,7,10,14,17-hexaoxo-

Formula: C30H49N5O9

Spectral Data

3-(3-sec-Butyl-6-isopropyl-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-16-yl)-2-methylpropanoic 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 FAIMS
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 6/12/2018 9:45:04 AM
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Identificators

InChI InChI=1S/C30H49N5O9/c1-9-17(4)23-28(40)34(8)24(16(2)3)29(41)33(7)19(6)25(37)31-13-12-22(36)44-21(15-18(5)30(42)43)27(39)35-14-10-11-20(35)26(38)32-23/h16-21,23-24H,9-15H2,1-8H3,(H,31,37)(H,32,38)(H,42,43)
InChI Key WTVZRLMVNARECX-UHFFFAOYSA-N
Canonical SMILES CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C(=O)O)C)C)C(C)C)C
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Other Names 3-[6-Isopropyl-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxo-3-(sec-butyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid ;
Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-16-propanoic acid, eicosahydro-α,5,8,9-tetramethyl-6-(1-methylethyl)-3-(1-methylpropyl)-1,4,7,10,14,17-hexaoxo-

In Other Databases

PubChem 3084479
ChemIDPlus 027482504
ChemSpider 2341534