CID 131798607

Cl(i-14:0/a-15:0/i-24:0/18:2(9z,11z))[rac]

Structural Information

Molecular Formula
C80H152O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC)O
InChI
InChI=1S/C80H152O17P2/c1-8-10-11-12-13-14-15-16-21-26-29-32-42-49-56-63-79(84)96-75(67-90-77(82)61-54-47-40-31-28-25-23-20-18-17-19-22-24-27-30-37-44-51-58-71(3)4)69-94-98(86,87)92-65-74(81)66-93-99(88,89)95-70-76(68-91-78(83)62-55-48-41-35-33-38-45-52-59-72(5)6)97-80(85)64-57-50-43-36-34-39-46-53-60-73(7)9-2/h14-16,21,71-76,81H,8-13,17-20,22-70H2,1-7H3,(H,86,87)(H,88,89)/b15-14-,21-16-/t73?,74?,75-,76-/m1/s1
InChIKey
CSOMEDGDLNCYPE-FWBQQISGSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1447.0505 Da
Monoisotopic Mass

27.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1448.0578 436.6
[M+Na]+ 1470.0397 430.2
[M-H]- 1446.0432 429.7
[M+NH4]+ 1465.0843 458.3
[M+K]+ 1486.0137 449.6
[M+H-H2O]+ 1430.0478 419.6
[M+HCOO]- 1492.0487 406.5
[M+CH3COO]- 1506.0644 378.8
[M+Na-2H]- 1468.0252 400.6
[M]+ 1447.0500 462.9
[M]- 1447.0510 462.9
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.