CID 171120941

Pc(0:0/20:4;o2)

Structural Information

Molecular Formula
C28H51NO9P
SMILES
CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCC[N+](C)(C)C)OO
InChI
InChI=1S/C28H50NO9P/c1-5-6-7-8-13-16-19-26(38-32)20-17-14-11-9-10-12-15-18-21-28(31)37-27(24-30)25-36-39(33,34)35-23-22-29(2,3)4/h10-14,16-17,20,26-27,30H,5-9,15,18-19,21-25H2,1-4H3,(H-,32,33,34)/p+1/b12-10-,14-11-,16-13-,20-17+/t26-,27+/m0/s1
InChIKey
AOZZZHHDWMLKEX-LLQMCKOFSA-O
Compound name
2-[[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.33014 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.33742 234.1
[M+Na]+ 599.31936 237.2
[M-H]- 575.32286 234.5
[M+NH4]+ 594.36396 239.5
[M+K]+ 615.29330 233.1
[M+H-H2O]+ 559.32740 218.6
[M+HCOO]- 621.32834 243.1
[M+CH3COO]- 635.34399 243.3
[M+Na-2H]- 597.30481 218.1
[M]+ 576.32959 229.5
[M]- 576.33069 229.5
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.