CID 118702409

Cl(1'-[18:1(9z)/20:4(5z,8z,11z,14z)],3'-[16:0/16:0])

Structural Information

Molecular Formula
C79H144O17P2
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)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C79H144O17P2/c1-5-9-13-17-21-25-29-33-35-36-38-42-46-50-54-58-62-66-79(84)96-75(70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-40-32-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-43-39-31-27-23-19-15-11-7-3/h21,25,33-35,37-38,42,50,54,73-75,80H,5-20,22-24,26-32,36,39-41,43-49,51-53,55-72H2,1-4H3,(H,85,86)(H,87,88)/b25-21-,35-33-,37-34-,42-38-,54-50-/t73-,74+,75+/m0/s1
InChIKey
BCXMSYGBUAYUHD-CFXQYHFVSA-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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1426.9879 Da
Monoisotopic Mass

25.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1427.9952 408.9
[M+Na]+ 1449.9771 405.9
[M+NH4]+ 1445.0217 420.4
[M+K]+ 1465.9511 415.3
[M-H]- 1425.9806 399.2
[M+Na-2H]- 1447.9626 399.7
[M]+ 1426.9874 409.4
[M]- 1426.9884 409.4
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.