CID 5313941

Pc(o-18:0/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C48H89NO7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](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\CCCCC
InChI
InChI=1S/C48H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25-26,29,31,35,37,47H,6-13,15,17-19,21,23-24,27-28,30,32-34,36,38-46H2,1-5H3/p+1/b16-14-,22-20-,26-25-,31-29-,37-35-/t47-/m1/s1
InChIKey
KDRRVBBVKZQQTN-BEBRKXFFSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

822.6377 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.64498 297.9
[M+Na]+ 845.62692 300.3
[M-H]- 821.63042 289.7
[M+NH4]+ 840.67152 304.6
[M+K]+ 861.60086 303.8
[M+H-H2O]+ 805.63496 281.8
[M+HCOO]- 867.63590 305.8
[M+CH3COO]- 881.65155 297.3
[M+Na-2H]- 843.61237 275.6
[M]+ 822.63715 295.2
[M]- 822.63825 295.2
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

patents stripe