Spectrum MoNA033616 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
HXJDWCWJDCOHDG-RYUDHWBXSA-N
C16H29N3O6S
391.177706648
O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CSCCCCCC
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)/t11-,12-/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C16H29N3O6S
positive
10 eV
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
2.2934021707062713
0.6351299658946955
392.1849827
[M+H]+
1.7694405208246504 ppm
-6.939480000482945E-4 Da