CID 131821948

Pa(18:3(6z,9z,12z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C43H69O8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H69O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,32,34,41H,3-10,15-16,20,24-25,30-31,33,35-40H2,1-2H3,(H2,46,47,48)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t41-/m1/s1
InChIKey
UNMLMVAEPFJOCF-TUPVTSMASA-N
Compound name
[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

744.473 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.48028 273.0
[M+Na]+ 767.46222 276.6
[M+NH4]+ 762.50682 276.7
[M+K]+ 783.43616 277.2
[M-H]- 743.46572 265.3
[M+Na-2H]- 765.44767 273.5
[M]+ 744.47245 272.3
[M]- 744.47355 272.3
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.