CID 52929404

Pa(22:4(7z,10z,13z,16z)/21:0)

Structural Information

Molecular Formula
C46H83O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C46H83O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51)54-46(48)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,28,30,44H,3-10,12,14-16,18,20-22,24,26-27,29,31-43H2,1-2H3,(H2,49,50,51)/b13-11-,19-17-,25-23-,30-28-/t44-/m1/s1
InChIKey
VIHKLDQQEDQRCM-OZZDKLEZSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.5826 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.58988 288.9
[M+Na]+ 817.57182 290.6
[M-H]- 793.57532 277.7
[M+NH4]+ 812.61642 293.9
[M+K]+ 833.54576 294.7
[M+H-H2O]+ 777.57986 278.7
[M+HCOO]- 839.58080 290.1
[M+CH3COO]- 853.59645 292.4
[M+Na-2H]- 815.55727 266.6
[M]+ 794.58205 287.3
[M]- 794.58315 287.3
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.