CID 53479410

Pc(22:6(4z,7z,10z,13z,16z,19z)/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C50H83NO8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=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/C50H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,29-32,35-38,48H,6-7,9,11-13,15,17-19,24,26,28,33-34,39-47H2,1-5H3/p+1/b10-8-,16-14-,22-20-,23-21-,27-25-,31-29-,32-30-,37-35-,38-36-/t48-/m1/s1
InChIKey
LISHASNOBRAOCI-CXBYSYEISA-O
Compound name
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

856.58563 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.59291 294.1
[M+Na]+ 879.57485 297.1
[M+NH4]+ 874.61945 272.7
[M+K]+ 895.54879 305.2
[M-H]- 855.57835 259.3
[M+Na-2H]- 877.56030 281.8
[M]+ 856.58508 294.8
[M]- 856.58618 294.8
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.