CID 131767820

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

Structural Information

Molecular Formula
C77H136O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C77H136O17P2/c1-5-9-13-17-21-25-29-33-34-35-36-40-42-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-39-32-28-24-20-16-12-8-4)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-43-38-31-27-23-19-15-11-7-3)67-87-74(79)61-57-53-49-45-41-37-30-26-22-18-14-10-6-2/h21,25-28,30-34,36,40,46,50,71-73,78H,5-20,22-24,29,35,37-39,41-45,47-49,51-70H2,1-4H3,(H,83,84)(H,85,86)/b25-21-,30-26-,31-27-,32-28-,34-33-,40-36-,50-46-/t71-,72+,73+/m0/s1
InChIKey
KQAJUCVIIUQLFY-BPAOSQANSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1394.9253 Da
Monoisotopic Mass

22.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1395.9326 422.0
[M+Na]+ 1417.9145 417.3
[M-H]- 1393.9180 416.0
[M+NH4]+ 1412.9591 440.6
[M+K]+ 1433.8885 432.0
[M+H-H2O]+ 1377.9226 403.6
[M+HCOO]- 1439.9235 403.8
[M+CH3COO]- 1453.9392 370.9
[M+Na-2H]- 1415.9000 386.9
[M]+ 1394.9248 443.5
[M]- 1394.9258 443.5
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.