Enniatin B1

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Systematic / IUPAC Name: (3S,6R,9S,12R,15S,18R)-3-[(2S)-2-Butanyl]-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

ID: Reference8055

Other Names: 2,8,14-Triaza-2,8,14-trimethyl-15-(methylpropyl)-5,11,17-trioxa-3,6,9,12,18-pentakis(methylethyl)cyclooctadecane-1,4,7,10,13,16-hexaone

Formula: C34H59N3O9

Spectral Data

Enniatin B1 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 6/11/2018 10:53:32 AM
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Identificators

InChI InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22?,23-,24-,25-,26+,27+,28+/m0/s1
InChI Key UQCSETXJXJTMKO-HLRZJIOYSA-N
Canonical SMILES CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
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Other Names 2,8,14-Triaza-2,8,14-trimethyl-15-(methylpropyl)-5,11,17-trioxa-3,6,9,12,18-pentakis(methylethyl)cyclooctadecane-1,4,7,10,13,16-hexaone

In Other Databases

Wikipedia Enniatin
ChemSpider 410817
PubChem 467499