Spectrum CCMSLIB00000085248 for MLS001066403-01!d-Desthiobiotin

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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
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)/t7-,8+/m0/s1
AUTOLBMXDDTRRT-JGVFFNPUSA-N

Mass Spectral Metadata

NameValue
LC-ESI
NIH Pharmacologically Active Library
qTof
214.132
1
p3-G06_GG6_01_18299.mzXML
MS2
GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE
VP/LMS, vphelan, Dorrestein
positive
4.701935498471731
0.9460990212394652
215.137
[M+H]+
12.60794749377146 ppm
-0.0027124359999675107 Da