CID 52924652

Pe(20:4(5z,8z,11z,14z)/20:0)

Structural Information

Molecular Formula
C45H82NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,43H,3-10,12,14-16,18,20-22,24,26-28,30,32-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-,25-23-,31-29-/t43-/m1/s1
InChIKey
WLTBPSUTBXIPBI-YCFXMPIKSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

795.5778 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.58508 288.4
[M+Na]+ 818.56702 292.1
[M-H]- 794.57052 279.7
[M+NH4]+ 813.61162 293.7
[M+K]+ 834.54096 294.4
[M+H-H2O]+ 778.57506 277.9
[M+HCOO]- 840.57600 288.9
[M+CH3COO]- 854.59165 296.7
[M+Na-2H]- 816.55247 266.6
[M]+ 795.57725 284.7
[M]- 795.57835 284.7
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.