Spectrum CCMSLIB00000578006 for S-HEXYL-GLUTATHIONE

Rating: (*)★(*)★(*)★(*)★(*)☆

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
97536
C16H29N3O6S
391.177706648
O=C(O)CNC(=O)C(NC(=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
HXJDWCWJDCOHDG-RYUDHWBXSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
391.178
0
IROA_PLATE_pos_3_G.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
positive
2.3478284303863823
0.5284746190591518
392.19
[M+H]+
11.023616104366994 ppm
0.004323351999971692 Da