CID 131790196

Cl(i-13:0/18:2(9z,11z)/18:2(9z,11z)/i-24:0)

Structural Information

Molecular Formula
C82H152O17P2
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)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C82H152O17P2/c1-7-9-11-13-15-17-19-21-27-32-36-40-46-52-58-64-79(84)92-70-77(98-81(86)67-61-55-48-42-38-34-30-26-24-23-25-29-31-35-39-44-50-56-62-74(3)4)72-96-100(88,89)94-68-76(83)69-95-101(90,91)97-73-78(71-93-80(85)65-59-53-49-43-45-51-57-63-75(5)6)99-82(87)66-60-54-47-41-37-33-28-22-20-18-16-14-12-10-8-2/h17-22,27-28,74-78,83H,7-16,23-26,29-73H2,1-6H3,(H,88,89)(H,90,91)/b19-17-,20-18-,27-21-,28-22-/t76?,77-,78-/m1/s1
InChIKey
KMKVJGRJHABKTP-QANPJSTBSA-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] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1471.0505 Da
Monoisotopic Mass

27.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1472.0578 438.0
[M+Na]+ 1494.0397 432.0
[M-H]- 1470.0432 430.7
[M+NH4]+ 1489.0843 458.9
[M+K]+ 1510.0137 450.8
[M+H-H2O]+ 1454.0478 420.5
[M+HCOO]- 1516.0487 411.2
[M+CH3COO]- 1530.0644 381.1
[M+Na-2H]- 1492.0252 401.8
[M]+ 1471.0500 464.2
[M]- 1471.0510 464.2
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.