CID 52929292

Pa(21:0/22:2(13z,16z))

Structural Information

Molecular Formula
C46H87O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H87O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51)42-52-45(47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,44H,3-10,12,14-16,18,20-43H2,1-2H3,(H2,49,50,51)/b13-11-,19-17-/t44-/m1/s1
InChIKey
DLHOGWXILOYZKL-LFJRERBHSA-N
Compound name
[(2R)-1-henicosanoyloxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.61383 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.62111 293.0
[M+Na]+ 821.60305 293.4
[M-H]- 797.60655 280.1
[M+NH4]+ 816.64765 297.3
[M+K]+ 837.57699 298.4
[M+H-H2O]+ 781.61109 282.6
[M+HCOO]- 843.61203 292.5
[M+CH3COO]- 857.62768 294.7
[M+Na-2H]- 819.58850 269.6
[M]+ 798.61328 291.7
[M]- 798.61438 291.7
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.