CID 171117780

Pe-n[fa 20:4(5z,8z,11z,14z)] p-18:0/18:1(9z)

Structural Information

Molecular Formula
C61H110NO8P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C61H110NO8P/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-60(63)62-54-56-68-71(65,66)69-58-59(57-67-55-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)70-61(64)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h16,19,25,27-28,31-32,34,40,43,51,55,59H,4-15,17-18,20-24,26,29-30,33,35-39,41-42,44-50,52-54,56-58H2,1-3H3,(H,62,63)(H,65,66)/b19-16-,28-25-,31-27-,34-32-,43-40-,55-51-/t59-/m1/s1
InChIKey
HJOKRGRSYJFCBV-TVBQABSRSA-N
Compound name
[(2R)-1-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1015.79694 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.8042 336.6
[M+Na]+ 1038.7862 339.0
[M-H]- 1014.7897 324.1
[M+NH4]+ 1033.8308 343.5
[M+K]+ 1054.7601 347.3
[M+H-H2O]+ 998.79420 325.5
[M+HCOO]- 1060.7951 333.7
[M+CH3COO]- 1074.8108 335.0
[M+Na-2H]- 1036.7716 310.2
[M]+ 1015.7964 336.2
[M]- 1015.7975 336.2
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.