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

0
Patents

866.6639 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.67118 305.8
[M+Na]+ 889.65312 307.9
[M-H]- 865.65662 299.0
[M+NH4]+ 884.69772 314.9
[M+K]+ 905.62706 312.6
[M+H-H2O]+ 849.66116 290.3
[M+HCOO]- 911.66210 310.3
[M+CH3COO]- 925.67775 304.2
[M+Na-2H]- 887.63857 283.1
[M]+ 866.66335 304.4
[M]- 866.66445 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.