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 296.4
[M+Na]+ 865.58032 297.7
[M-H]- 841.58382 293.4
[M+NH4]+ 860.62492 306.3
[M+K]+ 881.55426 301.0
[M+H-H2O]+ 825.58836 281.0
[M+HCOO]- 887.58930 298.0
[M+CH3COO]- 901.60495 295.0
[M+Na-2H]- 863.56577 274.4
[M]+ 842.59055 295.1
[M]- 842.59165 295.1
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.