Spectrum LipidBlast164642 for Cer-AP t50:2

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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
Cer_AP
C50H97NO5
791.736675204
O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCC)C(O)CCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCC
InChI=1S/C50H97NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-48(54)50(56)51-46(45-52)49(55)47(53)43-41-39-37-35-14-12-10-8-6-4-2/h22-23,35,37,46-49,52-55H,3-21,24-34,36,38-45H2,1-2H3,(H,51,56)/b23-22-,37-35+
OCEPOHRYLCVYLP-RDFANRIKSA-N

Mass Spectral Metadata

NameValue
8.85 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
negative
Tobias Kind, Hiroshi Tsugawa
1.295118619931159
0.8047024429618616
790.7294
[M-H]-
0.0010066656285878575 ppm
7.960001084938995E-7 Da