Spectrum KO009103 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
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
C10H18N2O3
214.13174243599997
O=C(O)CCCCCC1NC(O)=NC1C

Mass Spectral Metadata

NameValue
KO009103
2012.10.22 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID D075
214.13174
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS2
0.7
LC/MSD Trap Control and Data Analysis
positive
0.24311590687169185
0.06280115813843395
215
[M+H]+
649.8252837207813 ppm
-0.13971243599996797 Da