CID 118702123

Cl(1'-[18:0/18:2(9z,12z)],3'-[16:0/16:0])

Structural Information

Molecular Formula
C77H146O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C77H146O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3/h22,26,34,36,71-73,78H,5-21,23-25,27-33,35,37-70H2,1-4H3,(H,83,84)(H,85,86)/b26-22-,36-34-/t71-,72+,73+/m0/s1
InChIKey
XXLRJGMHMYYYJD-OLRGSGOFSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1405.0035 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1406.0108 406.9
[M+Na]+ 1427.9927 402.8
[M+NH4]+ 1423.0373 418.3
[M+K]+ 1443.9667 412.6
[M-H]- 1403.9962 395.5
[M+Na-2H]- 1425.9782 397.1
[M]+ 1405.0030 406.6
[M]- 1405.0040 406.6
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.