CID 5313380

Pc(18:0/20:3)

Structural Information

Molecular Formula
C46H87NO8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\CCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,31,33,44H,6-13,15,17-19,21,23-30,32,34-43H2,1-5H3/p+1/b16-14-,22-20-,33-31-/t44-/m1/s1
InChIKey
CXHPMDBXIXXMJY-RSQXMHELSA-O
Compound name
2-[hydroxy-[(2R)-2-[(5Z,11Z,14Z)-icosa-5,11,14-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

812.61694 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.62422 295.5
[M+Na]+ 835.60616 297.8
[M-H]- 811.60966 289.5
[M+NH4]+ 830.65076 304.4
[M+K]+ 851.58010 301.3
[M+H-H2O]+ 795.61420 280.4
[M+HCOO]- 857.61514 300.8
[M+CH3COO]- 871.63079 295.3
[M+Na-2H]- 833.59161 273.8
[M]+ 812.61639 293.9
[M]- 812.61749 293.9
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.