CID 118702017

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

Structural Information

Molecular Formula
C77H150O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C77H150O17P2/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/h71-73,78H,5-70H2,1-4H3,(H,83,84)(H,85,86)/t71-,72-,73-/m1/s1
InChIKey
DXVRUQLDGFVVRO-SQYJZSJHSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1409.0348 Da
Monoisotopic Mass

28.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1410.0421 408.7
[M+Na]+ 1432.0240 403.8
[M+NH4]+ 1427.0686 420.0
[M+K]+ 1447.9980 414.0
[M-H]- 1408.0275 395.9
[M+Na-2H]- 1430.0095 398.3
[M]+ 1409.0343 407.9
[M]- 1409.0353 407.9
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.