CID 118702238

Cl(1'-[18:1(9z)/16:0],3'-[18:0/18:1(9z)])

Structural Information

Molecular Formula
C79H150O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C79H150O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h33,35-36,38,73-75,80H,5-32,34,37,39-72H2,1-4H3,(H,85,86)(H,87,88)/b36-33-,38-35-/t73-,74-,75-/m1/s1
InChIKey
UCOZIOPDYXJADS-QEOVERPQSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1433.0348 Da
Monoisotopic Mass

27.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1434.0421 411.8
[M+Na]+ 1456.0240 407.5
[M+NH4]+ 1451.0686 423.2
[M+K]+ 1471.9980 417.7
[M-H]- 1432.0275 399.9
[M+Na-2H]- 1454.0095 401.6
[M]+ 1433.0343 411.4
[M]- 1433.0353 411.4
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.