Spectrum LipidBlast073438 for SM d42:0

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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
SM
C47H97N2O6P
816.708425454
O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC
InChI=1S/C47H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h45-46,50H,6-44H2,1-5H3,(H-,48,51,52,53)
SMJLGESYPKPRNU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
7.77 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
positive
Tobias Kind, Hiroshi Tsugawa
0.494953856062842
0.45052641515861225
817.7157
[M+H]+
0.8504838540312952 ppm
-6.954540000378984E-4 Da