Spectrum CCMSLIB00005464567 for S-ADENOSYLHOMOCYSTEINE

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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
979-92-0
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
C14H20N6O5S
384.12158874
O=C(O)C(N)CCSCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O
ZJUKTBDSGOFHSH-WFMPWKQPSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
384.122
-1
MSV000084496/peak/mzXML/GNPS00007_C2_n.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
negative
1.1070642493338514
0.2961910394429945
383.114
[M-H]-
0.8163105499320801 ppm
-3.127400000266789E-4 Da