CID 131787966

Cl(i-12:0/i-19:0/i-20:0/i-20:0)

Structural Information

Molecular Formula
C80H156O17P2
SMILES
CC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C80H156O17P2/c1-70(2)56-48-40-32-26-20-14-9-11-17-23-29-35-44-52-60-77(82)90-66-75(96-79(84)62-54-46-36-30-24-18-12-10-15-21-27-33-41-49-57-71(3)4)68-94-98(86,87)92-64-74(81)65-93-99(88,89)95-69-76(67-91-78(83)61-53-45-39-38-43-51-59-73(7)8)97-80(85)63-55-47-37-31-25-19-13-16-22-28-34-42-50-58-72(5)6/h70-76,81H,9-69H2,1-8H3,(H,86,87)(H,88,89)/t74-,75-,76-/m1/s1
InChIKey
RQUJXAFFTWLZIV-VELVNKBWSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate
Related CIDs

2D Structure

compound 2d structure
3
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 439.8
[M+Na]+ 1474.0710 432.8
[M-H]- 1450.0745 432.7
[M+NH4]+ 1469.1156 462.4
[M+K]+ 1490.0450 453.6
[M+H-H2O]+ 1434.0791 423.3
[M+HCOO]- 1496.0800 405.9
[M+CH3COO]- 1510.0957 379.7
[M+Na-2H]- 1472.0565 403.6
[M]+ 1451.0813 467.4
[M]- 1451.0823 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

literature stripe

Patent stripe

No patent data available for this compound.