CID 131784383

Cl(i-13:0/a-21:0/i-15:0/i-22:0)[rac]

Structural Information

Molecular Formula
C80H156O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C80H156O17P2/c1-9-73(8)59-51-43-35-27-21-17-14-15-19-23-29-38-47-55-63-80(85)97-76(67-91-78(83)61-53-45-39-31-34-42-50-58-72(6)7)69-95-99(88,89)93-65-74(81)64-92-98(86,87)94-68-75(66-90-77(82)60-52-44-36-30-24-26-33-41-49-57-71(4)5)96-79(84)62-54-46-37-28-22-18-13-11-10-12-16-20-25-32-40-48-56-70(2)3/h70-76,81H,9-69H2,1-8H3,(H,86,87)(H,88,89)/t73?,74?,75-,76-/m1/s1
InChIKey
NHXZXFGFCOAGCC-SQLWGUFBSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(18-methylicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1451.0818 Da
Monoisotopic Mass

28.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1452.0891 417.3
[M+Na]+ 1474.0710 412.0
[M+NH4]+ 1469.1156 431.4
[M+K]+ 1490.0450 423.2
[M-H]- 1450.0745 408.2
[M+Na-2H]- 1472.0565 407.3
[M]+ 1451.0813 417.8
[M]- 1451.0823 417.8
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.