CID 131767320

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

Structural Information

Molecular Formula
C79H152O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C79H152O17P2/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/h28,32,73-75,80H,5-27,29-31,33-72H2,1-4H3,(H,85,86)(H,87,88)/b32-28-/t73-,74-,75-/m1/s1
InChIKey
GHZRADMSSMYOTJ-ZLDMMWDPSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1435.0505 Da
Monoisotopic Mass

28.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1436.0578 436.6
[M+Na]+ 1458.0397 428.2
[M-H]- 1434.0432 425.2
[M+NH4]+ 1453.0843 453.7
[M+K]+ 1474.0137 446.5
[M+H-H2O]+ 1418.0478 417.9
[M+HCOO]- 1480.0487 413.1
[M+CH3COO]- 1494.0644 377.9
[M+Na-2H]- 1456.0252 398.3
[M]+ 1435.0500 460.3
[M]- 1435.0510 460.3
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.