CID 131767129

Cl(16:0/20:4(5z,8z,11z,14z)/16:1(9z)/16:1(9z))

Structural Information

Molecular Formula
C77H138O17P2
SMILES
CCCCCCCCCCCCCCCC(=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\CCCCCC)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C77H138O17P2/c1-5-9-13-17-21-25-29-33-34-35-36-40-44-48-52-56-60-64-77(82)94-73(68-88-75(80)62-58-54-50-46-42-38-31-27-23-19-15-11-7-3)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-43-39-32-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-37-30-26-22-18-14-10-6-2/h21,25-26,28,30,32-34,36,40,48,52,71-73,78H,5-20,22-24,27,29,31,35,37-39,41-47,49-51,53-70H2,1-4H3,(H,83,84)(H,85,86)/b25-21-,30-26-,32-28-,34-33-,40-36-,52-48-/t71-,72-,73-/m1/s1
InChIKey
FZKNUWZGIIASBA-CJZPKZQRSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-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

1396.9409 Da
Monoisotopic Mass

23.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1397.9482 402.7
[M+Na]+ 1419.9301 400.2
[M+NH4]+ 1414.9747 414.3
[M+K]+ 1435.9041 409.1
[M-H]- 1395.9336 394.2
[M+Na-2H]- 1417.9156 394.3
[M]+ 1396.9404 403.5
[M]- 1396.9414 403.5
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.