CID 131766887

Cl(16:0/16:0/18:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C81H144O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-35-36-37-38-40-44-48-52-56-60-64-68-81(86)98-77(72-92-79(84)66-62-58-54-50-46-43-39-34-30-26-22-18-14-10-6-2)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-47-42-32-28-24-20-16-12-8-4)71-91-78(83)65-61-57-53-49-45-41-31-27-23-19-15-11-7-3/h9,13,21,25,33-35,37-39,44,48,56,60,75-77,82H,5-8,10-12,14-20,22-24,26-32,36,40-43,45-47,49-55,57-59,61-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,25-21-,35-33-,38-37-,39-34-,48-44-,60-56-/t75-,76+,77+/m0/s1
InChIKey
BKYXNOWDCMTOGK-IXQRJLOXSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1450.9879 Da
Monoisotopic Mass

25.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1451.9952 411.9
[M+Na]+ 1473.9771 409.5
[M+NH4]+ 1469.0217 423.4
[M+K]+ 1489.9511 418.8
[M-H]- 1449.9806 403.0
[M+Na-2H]- 1471.9626 402.8
[M]+ 1450.9874 412.8
[M]- 1450.9884 412.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.