CID 118702447

Cl(1'-[18:2(9z,12z)/16:0],3'-[16:0/18:1(9z)])

Structural Information

Molecular Formula
C77H144O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C77H144O17P2/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/h21,25,33-36,71-73,78H,5-20,22-24,26-32,37-70H2,1-4H3,(H,83,84)(H,85,86)/b25-21-,35-33-,36-34-/t71-,72-,73-/m1/s1
InChIKey
VKTCIPSZDYDADI-UPEULKHSSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

1402.9879 Da
Monoisotopic Mass

25.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1403.9952 428.3
[M+Na]+ 1425.9771 421.2
[M-H]- 1401.9806 419.1
[M+NH4]+ 1421.0217 445.8
[M+K]+ 1441.9511 437.9
[M+H-H2O]+ 1385.9852 409.6
[M+HCOO]- 1447.9861 406.9
[M+CH3COO]- 1462.0018 373.4
[M+Na-2H]- 1423.9626 391.4
[M]+ 1402.9874 450.6
[M]- 1402.9884 450.6
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

patents stripe