CID 131767784

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

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)CCCCCCC/C=C\CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C77H136O17P2/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/h21,25-28,30-34,36,40,48,52,71-73,78H,5-20,22-24,29,35,37-39,41-47,49-51,53-70H2,1-4H3,(H,83,84)(H,85,86)/b25-21-,30-26-,31-27-,32-28-,34-33-,40-36-,52-48-/t71-,72+,73+/m0/s1
InChIKey
DECSLUACSBQXMP-ZHLWMVNUSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-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

1394.9253 Da
Monoisotopic Mass

22.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1395.9326 401.5
[M+Na]+ 1417.9145 399.5
[M+NH4]+ 1412.9591 413.2
[M+K]+ 1433.8885 408.2
[M-H]- 1393.9180 393.8
[M+Na-2H]- 1415.9000 393.5
[M]+ 1394.9248 402.6
[M]- 1394.9258 402.6
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.