Spectrum CCMSLIB00005720520 for "1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE"

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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
3436-44-0
InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1
C28H56NO8P
565.374354382
O=C(OCC(OC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCC
MLKLDGSYMHFAOC-AREMUKBSSA-N

Mass Spectral Metadata

NameValue
MS2
ESI
Commercial
qTof
565.374
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
1.9772950376806397
0.46699227700903484
566.382
[M+H]+
0.5727265344426723 ppm
-3.243820000307096E-4 Da