CID 131781698

Cl(i-13:0/i-24:0/a-25:0/18:2(9z,11z))[rac]

Structural Information

Molecular Formula
C89H170O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C89H170O17P2/c1-8-10-11-12-13-14-15-16-25-33-38-43-50-58-65-72-88(93)105-84(76-99-86(91)70-63-56-49-42-37-32-28-23-20-18-22-27-31-36-41-48-55-62-69-82(7)9-2)78-103-107(95,96)101-74-83(90)75-102-108(97,98)104-79-85(77-100-87(92)71-64-57-52-45-47-54-61-68-81(5)6)106-89(94)73-66-59-51-44-39-34-29-24-19-17-21-26-30-35-40-46-53-60-67-80(3)4/h14-16,25,80-85,90H,8-13,17-24,26-79H2,1-7H3,(H,95,96)(H,97,98)/b15-14-,25-16-/t82?,83?,84-,85-/m1/s1
InChIKey
VMFJGTAWAKZHJH-SVHXKADWSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(22-methyltricosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1573.1913 Da
Monoisotopic Mass

32.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1574.1986 456.6
[M+Na]+ 1596.1805 449.2
[M-H]- 1572.1840 446.8
[M+NH4]+ 1591.2251 478.6
[M+K]+ 1612.1545 471.7
[M+H-H2O]+ 1556.1886 439.5
[M+HCOO]- 1618.1895 424.0
[M+CH3COO]- 1632.2052 392.6
[M+Na-2H]- 1594.1660 418.8
[M]+ 1573.1908 487.5
[M]- 1573.1918 487.5
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.