CID 131789166

Cl(i-13:0/i-17:0/a-21:0/18:2(9z,11z))[rac]

Structural Information

Molecular Formula
C78H148O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C78H148O17P2/c1-8-10-11-12-13-14-15-16-17-22-27-32-39-47-54-61-77(82)94-73(65-88-75(80)59-52-45-38-31-26-21-19-18-20-25-30-37-44-51-58-71(7)9-2)67-92-96(84,85)90-63-72(79)64-91-97(86,87)93-68-74(66-89-76(81)60-53-46-41-34-36-43-50-57-70(5)6)95-78(83)62-55-48-40-33-28-23-24-29-35-42-49-56-69(3)4/h14-17,69-74,79H,8-13,18-68H2,1-7H3,(H,84,85)(H,86,87)/b15-14-,17-16-/t71?,72?,73-,74-/m1/s1
InChIKey
LXHCSTTZTZAXAL-LLCNSPADSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(15-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1419.0192 Da
Monoisotopic Mass

26.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1420.0265 431.9
[M+Na]+ 1442.0084 425.7
[M-H]- 1418.0119 425.7
[M+NH4]+ 1437.0530 453.6
[M+K]+ 1457.9824 444.5
[M+H-H2O]+ 1402.0165 414.9
[M+HCOO]- 1464.0174 402.4
[M+CH3COO]- 1478.0331 375.5
[M+Na-2H]- 1439.9939 396.3
[M]+ 1419.0187 457.3
[M]- 1419.0197 457.3
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.