CID 131822009

Pa(20:3(5z,8z,11z)/24:0)

Structural Information

Molecular Formula
C47H87O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)O
InChI
InChI=1S/C47H87O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)52)43-53-46(48)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h18,20,27,29,33,35,45H,3-17,19,21-26,28,30-32,34,36-44H2,1-2H3,(H2,50,51,52)/b20-18-,29-27-,35-33-/t45-/m1/s1
InChIKey
LIBCEPAXZGETTA-XUMJWYDFSA-N
Compound name
[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

810.61383 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.62111 296.4
[M+Na]+ 833.60305 297.3
[M+NH4]+ 828.64765 300.0
[M+K]+ 849.57699 299.2
[M-H]- 809.60655 283.4
[M+Na-2H]- 831.58850 293.5
[M]+ 810.61328 293.9
[M]- 810.61438 293.9
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.