Spectrum MoNA038576 for S-(5'-ADENOSYL)-L-HOMOCYSTEINE

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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
ZJUKTBDSGOFHSH-WFMPWKQPSA-N
C14H20N6O5S
384.12158873999994
O=C(O)C(N)CCSCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C14H20N6O5S
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
1.2914957342346827
0.5197361173889034
385.1288648
[M+H]+
1.8018384582073201 ppm
-6.939399999623674E-4 Da