CID 52924458

Pe(18:4(6z,9z,12z,15z)/20:0)

Structural Information

Molecular Formula
C43H78NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,25,27,41H,3-5,7,9-11,13,15-17,19-20,22-24,26,28-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,21-18-,27-25-/t41-/m1/s1
InChIKey
HKJCCNCCESQWTM-OUJOQKIDSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

767.5465 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.55378 282.3
[M+Na]+ 790.53572 286.6
[M+NH4]+ 785.58032 287.1
[M+K]+ 806.50966 287.3
[M-H]- 766.53922 273.7
[M+Na-2H]- 788.52117 282.1
[M]+ 767.54595 281.6
[M]- 767.54705 281.6
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.