CID 118702114

Cl(1'-[18:0/18:1(9z)],3'-[20:0/18:2(9z,12z)])

Structural Information

Molecular Formula
C83H156O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C83H156O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h24,28,35-36,40-41,77-79,84H,5-23,25-27,29-34,37-39,42-76H2,1-4H3,(H,89,90)(H,91,92)/b28-24-,40-35-,41-36-/t77-,78-,79-/m1/s1
InChIKey
CDFCLIXJWWSPJH-SQOJLNHVSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1487.0818 Da
Monoisotopic Mass

29.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1488.0891 442.2
[M+Na]+ 1510.0710 434.5
[M-H]- 1486.0745 431.0
[M+NH4]+ 1505.1156 459.9
[M+K]+ 1526.0450 453.3
[M+H-H2O]+ 1470.0791 423.5
[M+HCOO]- 1532.0800 419.1
[M+CH3COO]- 1546.0957 383.4
[M+Na-2H]- 1508.0565 404.0
[M]+ 1487.0813 467.4
[M]- 1487.0823 467.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.