CID 52924558

Pe(20:1(11z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C43H76NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,26,28,41H,3-5,7,9-11,13,15-16,20,22-25,27,29-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,19-17-,21-18-,28-26-/t41-/m1/s1
InChIKey
VWMUCYIDXCZVHN-WQQUXVBGSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

765.5309 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.53818 280.3
[M+Na]+ 788.52012 285.0
[M+NH4]+ 783.56472 285.0
[M+K]+ 804.49406 285.6
[M-H]- 764.52362 272.5
[M+Na-2H]- 786.50557 280.5
[M]+ 765.53035 279.9
[M]- 765.53145 279.9
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.