CID 131768031

Cl(16:1(9z)/22:5(4z,7z,10z,13z,16z)/18:1(11z)/16:1(9z))

Structural Information

Molecular Formula
C81H142O17P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=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\CCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C81H142O17P2/c1-5-9-13-17-21-25-29-33-35-36-37-38-40-44-48-52-56-60-64-68-81(86)98-77(71-91-78(83)65-61-57-53-49-45-41-31-27-23-19-15-11-7-3)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-47-42-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-43-39-34-30-26-22-18-14-10-6-2/h21,25-28,30-33,35,37-38,44,48,56,60,75-77,82H,5-20,22-24,29,34,36,39-43,45-47,49-55,57-59,61-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,30-26-,31-27-,32-28-,35-33-,38-37-,48-44-,60-56-/t75-,76-,77-/m1/s1
InChIKey
ZDAREEXXJUVCRZ-SHUPHXPKSA-N
Compound name
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-[[(2R)-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1448.9722 Da
Monoisotopic Mass

24.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1449.979476 429.9
[M+Na]+ 1471.961418 425.2
[M-H]- 1447.964924 423.3
[M+NH4]+ 1467.006023 448.8
[M+K]+ 1487.935358 441.0
[M+H-H2O]+ 1431.969460 411.4
[M+HCOO]- 1493.970401 411.2
[M+CH3COO]- 1507.986051 377.4
[M+Na-2H]- 1469.946866 394.2
[M]+ 1448.97165142 453.0
[M]- 1448.97274858 453.0
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.