Spectrum KO001808 for Sebacate

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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/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
CXMXRPHRNRROMY-UHFFFAOYSA-N
C10H18O4
202.120509056
O=C(O)CCCCCCCCC(=O)O

Mass Spectral Metadata

NameValue
KO001808
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID S017
202.12051
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
negative
1.2619435766326992
0.4551499349724192
201
[M-H]-
563.3485373134963 ppm
-0.11323305600001277 Da