Spectrum CCMSLIB00005464589 for S-HEXYL-GLUTATHIONE

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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
24425-56-7
InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)
C16H29N3O6S
391.177706648
O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CSCCCCCC
HXJDWCWJDCOHDG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
ESI
Commercial
Orbitrap
391.178
1
MSV000084496/peak/mzXML/GNPS00007_C5_p.mzXML
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
2.393295100763817
0.5798926997473257
392.185
[M+H]+
1.725328607732985 ppm
-6.766480000237607E-4 Da