CID 53479773

Pe(20:3(5z,8z,11z)/p-18:1(11z))

Structural Information

Molecular Formula
C43H78NO7P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCCN)O/C=C\CCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,22,24,28,30,35,38,42H,3-13,15,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b16-14-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1
InChIKey
SSRFBEKXNQSNLN-PWQUOMSQSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

751.5516 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.55888 279.4
[M+Na]+ 774.54082 284.1
[M+NH4]+ 769.58542 282.8
[M+K]+ 790.51476 284.3
[M-H]- 750.54432 269.2
[M+Na-2H]- 772.52627 278.9
[M]+ 751.55105 278.1
[M]- 751.55215 278.1
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.