CID 131780789

Cl(i-13:0/i-22:0/18:2(9z,11z)/18:2(9z,11z))

Structural Information

Molecular Formula
C80H148O17P2
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)CCCCCCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCC/C=C\C=C/CCCCCC
InChI
InChI=1S/C80H148O17P2/c1-7-9-11-13-15-17-19-21-25-30-34-38-44-50-56-62-77(82)90-68-75(96-79(84)64-58-52-45-39-35-31-26-22-20-18-16-14-12-10-8-2)70-94-98(86,87)92-66-74(81)67-93-99(88,89)95-71-76(69-91-78(83)63-57-51-47-41-43-49-55-61-73(5)6)97-80(85)65-59-53-46-40-36-32-28-24-23-27-29-33-37-42-48-54-60-72(3)4/h17-22,25-26,72-76,81H,7-16,23-24,27-71H2,1-6H3,(H,86,87)(H,88,89)/b19-17-,20-18-,25-21-,26-22-/t74?,75-,76-/m1/s1
InChIKey
JUJQMXLIUCGNQX-PPLDHYJZSA-N
Compound name
[(2R)-1-[[3-[[(2R)-2,3-bis[[(9Z,11Z)-octadeca-9,11-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1443.0192 Da
Monoisotopic Mass

26.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1444.0265 433.5
[M+Na]+ 1466.0084 427.7
[M-H]- 1442.0119 426.8
[M+NH4]+ 1461.0530 454.3
[M+K]+ 1481.9824 445.8
[M+H-H2O]+ 1426.0165 416.0
[M+HCOO]- 1488.0174 407.2
[M+CH3COO]- 1502.0331 377.9
[M+Na-2H]- 1463.9939 397.6
[M]+ 1443.0187 458.6
[M]- 1443.0197 458.6
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.