Spectrum LipidBlast013607 for Cer-NS d39:1

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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_NS
C39H77NO3
607.590345324
O=C(NC(CO)C(O)C=CCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCC
InChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-14-12-10-8-6-4-2/h32,34,37-38,41-42H,3-31,33,35-36H2,1-2H3,(H,40,43)/b34-32+
JJKDXNZRDLNBGR-NWBJSICCSA-N

Mass Spectral Metadata

NameValue
7.54 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
positive
Tobias Kind, Hiroshi Tsugawa
1.4082933701561922
0.723719628493577
608.59762
[M+H]+
1.1425020032915318 ppm
-6.953240000484584E-4 Da