CID 52923672

Pc(22:6(4z,7z,10z,13z,16z,19z)/12:0)

Structural Information

Molecular Formula
C42H73NO8P
SMILES
CCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C42H72NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-26-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,24-25,28,30,40H,6-7,9,11-13,15,17,20,23,26-27,29,31-39H2,1-5H3/p+1/b10-8-,16-14-,19-18-,22-21-,25-24-,30-28-/t40-/m1/s1
InChIKey
INQCGUGXLVGZHD-SKUWQWPXSA-O
Compound name
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-dodecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.5074 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.51468 277.2
[M+Na]+ 773.49662 282.0
[M-H]- 749.50012 275.1
[M+NH4]+ 768.54122 287.1
[M+K]+ 789.47056 282.4
[M+H-H2O]+ 733.50466 262.6
[M+HCOO]- 795.50560 286.5
[M+CH3COO]- 809.52125 280.4
[M+Na-2H]- 771.48207 258.5
[M]+ 750.50685 274.6
[M]- 750.50795 274.6
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.