CID 52923320

Pc(20:4(5z,8z,11z,14z)/22:0)

Structural Information

Molecular Formula
C50H93NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,28,30,34,36,48H,6-14,16,18-20,22,24-27,29,31-33,35,37-47H2,1-5H3/p+1/b17-15-,23-21-,30-28-,36-34-/t48-/m1/s1
InChIKey
CVECNRQDBOYLEX-YUDFJFIPSA-O
Compound name
2-[[(2R)-2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

2
Patents

866.6639 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.671176 305.8
[M+Na]+ 889.653118 307.9
[M-H]- 865.656624 299.0
[M+NH4]+ 884.697723 314.9
[M+K]+ 905.627058 312.6
[M+H-H2O]+ 849.661160 290.3
[M+HCOO]- 911.662101 310.3
[M+CH3COO]- 925.677751 304.2
[M+Na-2H]- 887.638566 283.1
[M]+ 866.66335142 304.4
[M]- 866.66444858 304.4
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.