Spectrum MoNA001209 for FAHFA 21:1

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
C21H38O4
354.277009696
O=C(O)CCCCCCC(OC(=O)CC)C=CCCCCCCCC
InChI=1S/C21H38O4/c1-3-5-6-7-8-9-10-13-16-19(25-21(24)4-2)17-14-11-12-15-18-20(22)23/h13,16,19H,3-12,14-15,17-18H2,1-2H3,(H,22,23)/b16-13+
QYVULIRCLZHODB-DTQAZKPQSA-N

Mass Spectral Metadata

NameValue
MS2
353.2661
-1.007825
1.659283
D:ArchiveMX388441 Rusconi negCSH 6600convertedusconi020_MX388441_negCSH_3_Stool_003.abf
Sample
human
feces
Sciex 6600 TTOF
Waters Acquity CSH C18 2.1x100mm 1.7 �m
45
negative
1.073827503355345
0.7746028069304666
353.2697
[M-H]-
0.09538321572071427 ppm
-3.369600000269202E-5 Da