CID 118702517

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

Structural Information

Molecular Formula
C77H144O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C77H144O17P2/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/h21,25,33-36,71-73,78H,5-20,22-24,26-32,37-70H2,1-4H3,(H,83,84)(H,85,86)/b25-21-,35-33-,36-34-/t71-,72+,73+/m0/s1
InChIKey
BVVLTQGBRRGUSO-CERAXSNXSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1402.9879 Da
Monoisotopic Mass

25.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1403.9952 405.9
[M+Na]+ 1425.9771 402.2
[M+NH4]+ 1421.0217 417.3
[M+K]+ 1441.9511 411.8
[M-H]- 1401.9806 395.3
[M+Na-2H]- 1423.9626 396.5
[M]+ 1402.9874 405.9
[M]- 1402.9884 405.9
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.