CID 131767109

Cl(16:0/18:2(9z,12z)/18:2(9z,12z)/16:1(9z))

Structural Information

Molecular Formula
C77H140O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C77H140O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h21-22,25-26,28,32-36,71-73,78H,5-20,23-24,27,29-31,37-70H2,1-4H3,(H,83,84)(H,85,86)/b25-21-,26-22-,32-28-,35-33-,36-34-/t71-,72-,73-/m1/s1
InChIKey
FYTRMXKNICHGOT-IQZJRHSDSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1398.9565 Da
Monoisotopic Mass

24.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1399.9638 403.8
[M+Na]+ 1421.9457 400.9
[M+NH4]+ 1416.9903 415.4
[M+K]+ 1437.9197 410.1
[M-H]- 1397.9492 394.6
[M+Na-2H]- 1419.9312 395.1
[M]+ 1398.9560 404.4
[M]- 1398.9570 404.4
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.