CID 131767416

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

Structural Information

Molecular Formula
C79H148O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C79H148O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h22,26,28,32,34,37,73-75,80H,5-21,23-25,27,29-31,33,35-36,38-72H2,1-4H3,(H,85,86)(H,87,88)/b26-22-,32-28-,37-34-/t73-,74+,75+/m0/s1
InChIKey
HEUMBHIVSUQHFH-ODQXOYKVSA-N
Compound name
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1431.0192 Da
Monoisotopic Mass

26.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1432.0265 433.0
[M+Na]+ 1454.0084 425.7
[M-H]- 1430.0119 423.2
[M+NH4]+ 1449.0530 450.6
[M+K]+ 1469.9824 443.1
[M+H-H2O]+ 1414.0165 414.4
[M+HCOO]- 1476.0174 411.0
[M+CH3COO]- 1490.0331 376.8
[M+Na-2H]- 1451.9939 395.6
[M]+ 1431.0187 456.3
[M]- 1431.0197 456.3
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.