CID 131780969

Cl(i-13:0/i-22:0/i-22:0/i-15:0)

Structural Information

Molecular Formula
C81H158O17P2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCC(C)C
InChI
InChI=1S/C81H158O17P2/c1-71(2)57-49-41-33-26-21-17-13-9-11-15-19-23-29-37-45-53-61-78(83)91-67-76(98-81(86)64-56-48-39-31-25-28-35-43-51-59-73(5)6)69-95-99(87,88)93-65-75(82)66-94-100(89,90)96-70-77(68-92-79(84)62-54-46-40-32-36-44-52-60-74(7)8)97-80(85)63-55-47-38-30-24-20-16-12-10-14-18-22-27-34-42-50-58-72(3)4/h71-77,82H,9-70H2,1-8H3,(H,87,88)(H,89,90)/t75?,76-,77-/m1/s1
InChIKey
XISMSQDXXGXLGQ-GXYAQEMJSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1465.0974 Da
Monoisotopic Mass

29.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1466.1047 419.8
[M+Na]+ 1488.0866 414.3
[M+NH4]+ 1483.1312 433.7
[M+K]+ 1504.0606 425.7
[M-H]- 1464.0901 410.3
[M+Na-2H]- 1486.0721 409.5
[M]+ 1465.0969 420.1
[M]- 1465.0979 420.1
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.