Spectrum MoNA016866 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
AUTOLBMXDDTRRT-JGVFFNPUSA-N
C10H18N2O3
214.13174243599997
O=C(O)CCCCCC1NC(O)=NC1C
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

Mass Spectral Metadata

NameValue
C10H18N2O3
-1
2.438617
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
2.2261231665814383
0.7430981687627494
237.1255
[M+Na]+
16.81625974442872 ppm
0.0039875640000275325 Da