CID 131767965

Cl(16:1(9z)/18:2(9z,12z)/18:1(9z)/18:1(11z))

Structural Information

Molecular Formula
C79H144O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C79H144O17P2/c1-5-9-13-17-21-25-29-33-36-40-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(69-89-76(81)63-59-55-51-47-43-39-32-28-24-20-16-12-8-4)95-78(83)65-61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h22,26-28,31-34,36-37,73-75,80H,5-21,23-25,29-30,35,38-72H2,1-4H3,(H,85,86)(H,87,88)/b26-22-,31-27-,32-28-,36-33-,37-34-/t73-,74+,75+/m0/s1
InChIKey
WKJNUQWHQSWPLF-MGAYJVEQSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1426.9879 Da
Monoisotopic Mass

25.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1427.9952 429.7
[M+Na]+ 1449.9771 423.6
[M-H]- 1425.9806 421.5
[M+NH4]+ 1445.0217 447.8
[M+K]+ 1465.9511 440.0
[M+H-H2O]+ 1409.9852 411.1
[M+HCOO]- 1471.9861 409.3
[M+CH3COO]- 1486.0018 375.7
[M+Na-2H]- 1447.9626 393.2
[M]+ 1426.9874 452.5
[M]- 1426.9884 452.5
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.