CID 53480700

Pc(16:0p/22:6)

Structural Information

Molecular Formula
C46H81NO7P
SMILES
CCCCCCCCCCCCCC/C=C\OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-,41-38-
InChIKey
QICWUUGBNFIZAZ-VEOGPPBOSA-O
Compound name
2-[[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

5
Patents

790.5751 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.58238 287.9
[M+Na]+ 813.56432 291.9
[M-H]- 789.56782 282.1
[M+NH4]+ 808.60892 295.3
[M+K]+ 829.53826 293.6
[M+H-H2O]+ 773.57236 272.1
[M+HCOO]- 835.57330 298.2
[M+CH3COO]- 849.58895 289.2
[M+Na-2H]- 811.54977 267.3
[M]+ 790.57455 284.6
[M]- 790.57565 284.6
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.