CID 131790164

Cl(i-13:0/18:2(9z,11z)/18:2(9z,11z)/i-20:0)

Structural Information

Molecular Formula
C78H144O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCC/C=C\C=C/CCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C78H144O17P2/c1-7-9-11-13-15-17-19-21-23-28-32-36-42-48-54-60-75(80)88-66-73(94-77(82)63-57-51-44-38-34-30-26-25-27-31-35-40-46-52-58-70(3)4)68-92-96(84,85)90-64-72(79)65-91-97(86,87)93-69-74(67-89-76(81)61-55-49-45-39-41-47-53-59-71(5)6)95-78(83)62-56-50-43-37-33-29-24-22-20-18-16-14-12-10-8-2/h17-24,70-74,79H,7-16,25-69H2,1-6H3,(H,84,85)(H,86,87)/b19-17-,20-18-,23-21-,24-22-/t72?,73-,74-/m1/s1
InChIKey
VUXAJBANUUZFCE-JIPVYDGCSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylnonadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1414.9879 Da
Monoisotopic Mass

25.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1415.9952 428.8
[M+Na]+ 1437.9771 423.3
[M-H]- 1413.9806 422.8
[M+NH4]+ 1433.0217 449.5
[M+K]+ 1453.9511 440.6
[M+H-H2O]+ 1397.9852 411.3
[M+HCOO]- 1459.9861 403.1
[M+CH3COO]- 1474.0018 374.5
[M+Na-2H]- 1435.9626 393.4
[M]+ 1414.9874 453.0
[M]- 1414.9884 453.0
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.