CID 53479682

Pe(18:3(6z,9z,12z)/p-18:0)

Structural Information

Molecular Formula
C41H76NO7P
SMILES
CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C41H76NO7P/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/h12,14,18,20,24,26,33,36,40H,3-11,13,15-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12-,20-18-,26-24-,36-33-/t40-/m1/s1
InChIKey
SYCLSGAGTPLKOH-GMDHOFCPSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

725.53595 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.54323 274.9
[M+Na]+ 748.52517 278.7
[M-H]- 724.52867 264.8
[M+NH4]+ 743.56977 277.6
[M+K]+ 764.49911 279.4
[M+H-H2O]+ 708.53321 264.1
[M+HCOO]- 770.53415 278.6
[M+CH3COO]- 784.54980 285.0
[M+Na-2H]- 746.51062 254.0
[M]+ 725.53540 270.1
[M]- 725.53650 270.1
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.