Spectrum CCMSLIB00005463573 for DETHIOBIOTIN

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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
533-48-2
na
InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
C10H18N2O3
214.13174243599997
O=C(O)CCCCCC1NC(O)=NC1C
AUTOLBMXDDTRRT-JGVFFNPUSA-N

Mass Spectral Metadata

NameValue
MS2
ESI
Commercial
Orbitrap
214.132
-1
MSV000084072/peak/negative/GNPS00001_A4_n.mzXML
GNPS-MSMLS
mpanitchpakdi, Dorrestein, Fernando Vargas
negative
1.3639899445575068
0.37231254072071857
213.124
[M-H]-
2.1885662805793595 ppm
-4.664359999821954E-4 Da