CID 131780139

Cl(a-13:0/a-21:0/a-21:0/18:2(9z,11z))[rac]

Structural Information

Molecular Formula
C82H156O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)O
InChI
InChI=1S/C82H156O17P2/c1-8-12-13-14-15-16-17-18-19-27-32-37-42-51-58-65-81(86)98-77(69-92-79(84)63-56-49-41-36-31-26-22-20-24-29-34-39-46-53-60-73(5)9-2)71-96-100(88,89)94-67-76(83)68-95-101(90,91)97-72-78(70-93-80(85)64-57-50-45-44-48-55-62-75(7)11-4)99-82(87)66-59-52-43-38-33-28-23-21-25-30-35-40-47-54-61-74(6)10-3/h16-19,73-78,83H,8-15,20-72H2,1-7H3,(H,88,89)(H,90,91)/b17-16-,19-18-/t73?,74?,75?,76-,77-,78-/m1/s1
InChIKey
DFLMYDJNZREEPM-RYZCFDKKSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(18-methylicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1475.0818 Da
Monoisotopic Mass

28.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1476.0891 441.2
[M+Na]+ 1498.0710 434.6
[M-H]- 1474.0745 433.7
[M+NH4]+ 1493.1156 462.9
[M+K]+ 1514.0450 454.7
[M+H-H2O]+ 1458.0791 424.2
[M+HCOO]- 1520.0800 410.5
[M+CH3COO]- 1534.0957 382.0
[M+Na-2H]- 1496.0565 404.7
[M]+ 1475.0813 468.5
[M]- 1475.0823 468.5
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.