Spectrum CCMSLIB00005720543 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
445027
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
qTof
214.132
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
3.8492593512050317
0.82050179347945
215.14
[M+H]+
1.3366366088053925 ppm
2.875640000183921E-4 Da