Spectrum KO003009 for N-Glycolylneuraminate

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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/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1
FDJKUWYYUZCUJX-AJKRCSPLSA-N
C11H19NO10
325.100895808
O=C(O)C1(O)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1

Mass Spectral Metadata

NameValue
KO003009
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
positive
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID G062
325.1009
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
2.1800690347112823
0.6234990190603029
326
[M+H]+
333.9441963190757 ppm
-0.10886580800001866 Da