CID 53479938

Pe(22:5(4z,7z,10z,13z,16z)/p-16:0)

Structural Information

Molecular Formula
C43H76NO7P
SMILES
CCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,24,26,30,32,35,38,42H,3-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,26-24-,32-30-,38-35-/t42-/m1/s1
InChIKey
DWRNCYXSJYUKED-LTQGKFCESA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] (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

749.53595 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.54323 277.4
[M+Na]+ 772.52517 282.6
[M+NH4]+ 767.56977 280.8
[M+K]+ 788.49911 282.6
[M-H]- 748.52867 267.9
[M+Na-2H]- 770.51062 277.3
[M]+ 749.53540 276.4
[M]- 749.53650 276.4
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.