Spectrum LipidBlast470424 for PI 30:2

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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
PI
C39H71O13P
778.4632289619999
O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCC
InChI=1S/C39H71O13P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h9,11,15-16,31,34-39,42-46H,3-8,10,12-14,17-30H2,1-2H3,(H,47,48)/b11-9-,16-15-
YTOMMRCXXSVQDG-XGXQHEPRSA-N

Mass Spectral Metadata

NameValue
3.76 min
45 V
15 V
in-silico QTOF
SCIEX 5600
MS2
negative
Tobias Kind, Hiroshi Tsugawa
1.7928157474868307
0.815945609738414
777.45541
[M-H]-
0.6983834607655889 ppm
-5.429619998267299E-4 Da