CID 52924858

Pe(22:6(4z,7z,10z,13z,16z,19z)/22:0)

Structural Information

Molecular Formula
C49H86NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C49H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,47H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-46,50H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-/t47-/m1/s1
InChIKey
JCURVGAIPCJBGS-LJOFCPEJSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

847.60913 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.61641 298.0
[M+Na]+ 870.59835 302.7
[M+NH4]+ 865.64295 302.6
[M+K]+ 886.57229 304.2
[M-H]- 846.60185 289.0
[M+Na-2H]- 868.58380 296.7
[M]+ 847.60858 297.5
[M]- 847.60968 297.5
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.