Spectrum KO002735 for 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
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
214.13174243599997
O=C(O)CCCCCC1NC(O)=NC1C

Mass Spectral Metadata

NameValue
KO002735
2016.01.19 (Created 2007.07.07, modified 2012.10.22)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID D075
214.13174
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
positive
1.7957364662794828
0.5448499240972821
215
[M+H]+
649.8252837207813 ppm
-0.13971243599996797 Da