CID 118702460

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

Structural Information

Molecular Formula
C79H144O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C79H144O17P2/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/h21,23,25,27,33-38,73-75,80H,5-20,22,24,26,28-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/b25-21-,27-23-,36-33-,37-34-,38-35-/t73-,74-,75-/m1/s1
InChIKey
GZSCVOXYPMNOFG-HMRIMOEUSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

1426.9879 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1427.9952 429.7
[M+Na]+ 1449.9771 423.6
[M-H]- 1425.9806 421.5
[M+NH4]+ 1445.0217 447.8
[M+K]+ 1465.9511 440.0
[M+H-H2O]+ 1409.9852 411.1
[M+HCOO]- 1471.9861 409.3
[M+CH3COO]- 1486.0018 375.7
[M+Na-2H]- 1447.9626 393.2
[M]+ 1426.9874 452.5
[M]- 1426.9884 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

patents stripe