CID 131790424

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

Structural Information

Molecular Formula
C79H146O17P2
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)CCCCCCC/C=C\C=C/CCCCCC)O
InChI
InChI=1S/C79H146O17P2/c1-7-10-12-14-16-18-20-22-24-30-34-38-44-51-57-63-78(83)95-74(67-89-76(81)61-55-49-43-37-33-29-27-26-28-32-36-42-48-54-60-72(6)9-3)69-93-97(85,86)91-65-73(80)66-92-98(87,88)94-70-75(68-90-77(82)62-56-50-46-40-41-47-53-59-71(4)5)96-79(84)64-58-52-45-39-35-31-25-23-21-19-17-15-13-11-8-2/h18-25,71-75,80H,7-17,26-70H2,1-6H3,(H,85,86)(H,87,88)/b20-18-,21-19-,24-22-,25-23-/t72?,73?,74-,75-/m1/s1
InChIKey
ZFIXXIJKUCDYHQ-WCVZMARVSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]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

1429.0035 Da
Monoisotopic Mass

26.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1430.0108 431.1
[M+Na]+ 1451.9927 425.5
[M-H]- 1427.9962 424.9
[M+NH4]+ 1447.0373 451.9
[M+K]+ 1467.9667 443.2
[M+H-H2O]+ 1412.0008 413.7
[M+HCOO]- 1474.0017 405.2
[M+CH3COO]- 1488.0174 376.2
[M+Na-2H]- 1449.9782 395.5
[M]+ 1429.0030 455.8
[M]- 1429.0040 455.8
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.