Spectrum CCMSLIB00005463610 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
ESI
Commercial
Orbitrap
214.132
1
MSV000084072/peak/positive/GNPS00001_A4_p.mzXML
MS2
GNPS-MSMLS
mpanitchpakdi, Dorrestein, Fernando Vargas
positive
2.5306241942441945
0.6232384465614369
237.121
[M+Na]+
2.161073881905532 ppm
-5.124359999513217E-4 Da