CID 52924645

Pe(20:4(5z,8z,11z,14z)/18:1(9z))

Structural Information

Molecular Formula
C43H76NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,41H,3-10,12,14-16,20,24-26,28,30-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1
InChIKey
VFUVYNGTMNUBMF-ZRVIQYDLSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

765.5309 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.53818 280.3
[M+Na]+ 788.52012 284.9
[M-H]- 764.52362 273.2
[M+NH4]+ 783.56472 285.9
[M+K]+ 804.49406 285.9
[M+H-H2O]+ 748.52816 270.1
[M+HCOO]- 810.52910 282.4
[M+CH3COO]- 824.54475 290.2
[M+Na-2H]- 786.50557 259.8
[M]+ 765.53035 276.2
[M]- 765.53145 276.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.