CID 53479684

Pe(18:3(6z,9z,12z)/p-18:1(9z))

Structural Information

Molecular Formula
C41H74NO7P
SMILES
CCCCCCCC/C=C\CCCCCC/C=C\O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,33,36,40H,3-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12-,19-17-,20-18-,26-24-,36-33-/t40-/m1/s1
InChIKey
XLBRCASDZDRYLA-FWMGDSTOSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

723.52026 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.52754 272.8
[M+Na]+ 746.50948 277.7
[M+NH4]+ 741.55408 276.2
[M+K]+ 762.48342 277.5
[M-H]- 722.51298 263.2
[M+Na-2H]- 744.49493 272.9
[M]+ 723.51971 271.7
[M]- 723.52081 271.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.