CID 131767067

Cl(16:0/18:1(9z)/18:1(11z)/16:0)

Structural Information

Molecular Formula
C77H146O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C77H146O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h25,29,34,36,71-73,78H,5-24,26-28,30-33,35,37-70H2,1-4H3,(H,83,84)(H,85,86)/b29-25-,36-34-/t71-,72-,73-/m1/s1
InChIKey
VFWZKJBAIBTTGV-SJNZJPIOSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1405.0035 Da
Monoisotopic Mass

26.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1406.0108 430.1
[M+Na]+ 1427.9927 422.4
[M-H]- 1403.9962 420.1
[M+NH4]+ 1423.0373 447.3
[M+K]+ 1443.9667 439.5
[M+H-H2O]+ 1388.0008 411.3
[M+HCOO]- 1450.0017 407.9
[M+CH3COO]- 1464.0174 374.0
[M+Na-2H]- 1425.9782 392.7
[M]+ 1405.0030 452.5
[M]- 1405.0040 452.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.