CID 52929793

16:0p/5-hete-pe

Structural Information

Molecular Formula
C41H74NO8P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-30-32-39(43)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,28-29,31,35,39-40,43H,3-11,13,15-17,19,21-23,25,27,30,32-34,36-38,42H2,1-2H3,(H,45,46)/b14-12-,20-18-,26-24-,31-28+,35-29-/t39-,40-/m1/s1
InChIKey
UJUOJVKUPIFXHE-BMFLBSJVSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.5152 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.52248 273.1
[M+Na]+ 762.50442 276.5
[M-H]- 738.50792 265.6
[M+NH4]+ 757.54902 276.1
[M+K]+ 778.47836 277.2
[M+H-H2O]+ 722.51246 261.9
[M+HCOO]- 784.51340 273.5
[M+CH3COO]- 798.52905 284.0
[M+Na-2H]- 760.48987 252.3
[M]+ 739.51465 267.7
[M]- 739.51575 267.7
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.