CID 131795168

Cl(i-12:0/i-21:0/a-17:0/i-22:0)[rac]

Structural Information

Molecular Formula
C81H158O17P2
SMILES
CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C81H158O17P2/c1-9-74(8)60-52-44-35-29-25-26-30-36-45-53-61-78(83)91-67-76(97-80(85)63-55-47-37-31-23-19-15-11-10-13-17-21-27-33-41-49-57-71(2)3)69-95-99(87,88)93-65-75(82)66-94-100(89,90)96-70-77(68-92-79(84)62-54-46-40-39-43-51-59-73(6)7)98-81(86)64-56-48-38-32-24-20-16-12-14-18-22-28-34-42-50-58-72(4)5/h71-77,82H,9-70H2,1-8H3,(H,87,88)(H,89,90)/t74?,75?,76-,77-/m1/s1
InChIKey
WTUOEAIVZAYIBE-QWKJUJKCSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(19-methylicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylhexadecanoyloxy)propan-2-yl] 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 442.2
[M+Na]+ 1488.0866 435.0
[M-H]- 1464.0901 434.7
[M+NH4]+ 1483.1312 464.8
[M+K]+ 1504.0606 456.1
[M+H-H2O]+ 1448.0947 425.6
[M+HCOO]- 1510.0956 407.9
[M+CH3COO]- 1524.1113 381.3
[M+Na-2H]- 1486.0721 405.7
[M]+ 1465.0969 470.2
[M]- 1465.0979 470.2
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.