CID 52924789

Pe(22:2(13z,16z)/19:0)

Structural Information

Molecular Formula
C46H88NO8P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C46H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,44H,3-10,12,14-16,18,20-43,47H2,1-2H3,(H,50,51)/b13-11-,19-17-/t44-/m1/s1
InChIKey
VVHHIWXTTHURDO-LFJRERBHSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

813.62476 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.63204 295.5
[M+Na]+ 836.61398 297.8
[M-H]- 812.61748 284.9
[M+NH4]+ 831.65858 300.2
[M+K]+ 852.58792 301.5
[M+H-H2O]+ 796.62202 284.9
[M+HCOO]- 858.62296 294.0
[M+CH3COO]- 872.63861 301.6
[M+Na-2H]- 834.59943 272.4
[M]+ 813.62421 292.4
[M]- 813.62531 292.4
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.