CID 131766938

Cl(16:0/18:0/16:1(9z)/16:0)

Structural Information

Molecular Formula
C75H144O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C75H144O17P2/c1-5-9-13-17-21-25-29-33-34-38-42-46-50-54-58-62-75(80)92-71(66-86-73(78)60-56-52-48-44-40-36-31-27-23-19-15-11-7-3)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-37-32-28-24-20-16-12-8-4)65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h26,30,69-71,76H,5-25,27-29,31-68H2,1-4H3,(H,81,82)(H,83,84)/b30-26-/t69-,70-,71-/m1/s1
InChIKey
ROXVTEZOJPDFSD-JJLQBHCISA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1378.9879 Da
Monoisotopic Mass

26.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1379.9952 402.8
[M+Na]+ 1401.9771 398.5
[M+NH4]+ 1397.0217 414.2
[M+K]+ 1417.9511 408.1
[M-H]- 1377.9806 391.3
[M+Na-2H]- 1399.9626 393.2
[M]+ 1378.9874 402.4
[M]- 1378.9884 402.4
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.