Spectrum KO002574 for Cystathionine

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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/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
ILRYLPWNYFXEMH-WHFBIAKZSA-N
C7H14N2O4S
222.067427928
O=C(O)C(N)CSCCC(N)C(=O)O

Mass Spectral Metadata

NameValue
KO002574
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 C047
222.06743
API3000, Applied Biosystems
LC-ESI-QQ
MS2
30 V
positive
1.7975646895552448
0.487292879020634
223
[M+H]+
338.107300448435 ppm
-0.075397928000001 Da