Spectrum CCMSLIB00001059089 for Aluminum triacetylfusarinin C [M+Al-2H]

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
27956353
C39H57AlN6O15
876.369728754
O=C1OCCC(=CC(=O)N2O[Al]3ON(C(=O)C=C(C)CCOC(=O)C(NC(=O)C)CCCN(O3)C(=O)C=C(C)CCOC(=O)C(NC(=O)C)CCC2)CCCC1NC(=O)C)C
InChI=1S/C39H57N6O15.Al/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/q-3;+3/b25-22-,26-24-,27-23+;
ZJONRQGCGFHFEM-CLEDCZHDSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Other
Hybrid FT
876.37
1
f.novakj/siderophores/Al_TAFC.mzXML;
MS2
GNPS-LIBRARY
novakj, Havlicek
positive
4.078287931653858
0.8086345761281097
877.38
[M+H]+
2.6228612459844207 ppm
0.002301246000001811 Da