Spectrum CCMSLIB00000578342 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
C10H18N2O3
214.13174243599997
O=C1NC(C)C(N1)CCCCCC(=O)O
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)
AUTOLBMXDDTRRT-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
214.132
0
IROA_PLATE_neg_6_A.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
1.4819103879084314
0.45483931203841466
213.124
[M-H]-
2.1885662805793595 ppm
-4.664359999821954E-4 Da