CID 146014755

Chebi:146283

Structural Information

Molecular Formula
C46H85NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(CCCCC)OO
InChI
InChI=1S/C46H84NO10P/c1-6-8-10-11-12-13-14-15-16-17-20-23-26-29-33-37-45(48)53-41-44(42-55-58(51,52)54-40-39-47(3,4)5)56-46(49)38-34-30-27-24-21-18-19-22-25-28-32-36-43(57-50)35-31-9-7-2/h18-19,24-25,27-28,32,36,43-44H,6-17,20-23,26,29-31,33-35,37-42H2,1-5H3,(H-,50,51,52)/p+1/b19-18-,27-24-,28-25-,36-32+/t43?,44-/m1/s1
InChIKey
VZVJELKWXFHACO-XVQSNERZSA-O
Compound name
2-[[(2R)-2-[(5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

842.5911 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.59838 292.7
[M+Na]+ 865.58032 295.0
[M+NH4]+ 860.62492 273.7
[M+K]+ 881.55426 301.3
[M-H]- 841.58382 259.0
[M+Na-2H]- 863.56577 280.2
[M]+ 842.59055 293.0
[M]- 842.59165 293.0
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.