CID 131767955

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

Structural Information

Molecular Formula
C77H138O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)O)O
InChI
InChI=1S/C77H138O17P2/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-76(81)93-72(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(68-88-75(80)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h21-22,25-28,31-36,71-73,78H,5-20,23-24,29-30,37-70H2,1-4H3,(H,83,84)(H,85,86)/b25-21-,26-22-,31-27-,32-28-,35-33-,36-34-/t72-,73-/m1/s1
InChIKey
PNKSJUKGZPTUTN-VJUFWUKSSA-N
Compound name
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-[[3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1396.9409 Da
Monoisotopic Mass

23.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1397.9482 423.5
[M+Na]+ 1419.9301 418.2
[M-H]- 1395.9336 416.7
[M+NH4]+ 1414.9747 441.8
[M+K]+ 1435.9041 433.4
[M+H-H2O]+ 1379.9382 405.0
[M+HCOO]- 1441.9391 404.4
[M+CH3COO]- 1455.9548 371.6
[M+Na-2H]- 1417.9156 387.9
[M]+ 1396.9404 445.1
[M]- 1396.9414 445.1
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.