CID 131821981

Pa(20:1(11z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C45H77O8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=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/C45H77O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,34,36,43H,3-10,12,14-16,21,23,25-27,29,31-33,35,37-42H2,1-2H3,(H2,48,49,50)/b13-11-,19-17-,20-18-,24-22-,30-28-,36-34-/t43-/m1/s1
InChIKey
WEFDGHNQPJARRT-FVSRINMOSA-N
Compound name
[(2R)-1-[(Z)-icos-11-enoyl]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

776.5356 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.54288 283.9
[M+Na]+ 799.52482 286.4
[M+NH4]+ 794.56942 287.5
[M+K]+ 815.49876 287.6
[M-H]- 775.52832 273.9
[M+Na-2H]- 797.51027 282.9
[M]+ 776.53505 282.5
[M]- 776.53615 282.5
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.