CID 131767787

Cl(16:1(9z)/16:1(9z)/16:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C79H136O17P2
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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C79H136O17P2/c1-5-9-13-17-21-25-29-33-34-35-36-37-38-42-46-50-54-58-62-66-79(84)96-75(70-90-77(82)64-60-56-52-48-44-40-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-41-32-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-43-39-30-26-22-18-14-10-6-2/h9,13,21,25-28,30-34,36-37,42,46,54,58,73-75,80H,5-8,10-12,14-20,22-24,29,35,38-41,43-45,47-53,55-57,59-72H2,1-4H3,(H,85,86)(H,87,88)/b13-9-,25-21-,30-26-,31-27-,32-28-,34-33-,37-36-,46-42-,58-54-/t73-,74+,75+/m0/s1
InChIKey
RMZGJAKMQUXVAA-VBWRPUCASA-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] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1418.9253 Da
Monoisotopic Mass

22.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1419.9326 424.0
[M+Na]+ 1441.9145 420.1
[M-H]- 1417.9180 418.9
[M+NH4]+ 1436.9591 443.2
[M+K]+ 1457.8885 434.7
[M+H-H2O]+ 1401.9226 405.6
[M+HCOO]- 1463.9235 406.7
[M+CH3COO]- 1477.9392 373.2
[M+Na-2H]- 1439.9000 389.2
[M]+ 1418.9248 446.0
[M]- 1418.9258 446.0
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.