CID 53479707

Pe(18:4(6z,9z,12z,15z)/p-18:1(11z))

Structural Information

Molecular Formula
C41H72NO7P
SMILES
CCCCCC/C=C\CCCCCCCC/C=C\O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C41H72NO7P/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/h6,8,12-15,18,20,24,26,33,36,40H,3-5,7,9-11,16-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b8-6-,14-12-,15-13-,20-18-,26-24-,36-33-/t40-/m1/s1
InChIKey
ZKHZGLULXDLLMK-KQNMAQKCSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

721.50464 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.51192 270.7
[M+Na]+ 744.49386 276.1
[M+NH4]+ 739.53846 274.2
[M+K]+ 760.46780 275.8
[M-H]- 720.49736 261.9
[M+Na-2H]- 742.47931 271.3
[M]+ 721.50409 269.9
[M]- 721.50519 269.9
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.