CID 52923702

Pc(22:6(4z,7z,10z,13z,16z,19z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C48H77NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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/C48H76NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-26,28,30-31,33-34,36,46H,6-7,12-13,18-19,23,27,29,32,35,37-45H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,33-31-,36-34-/t46-/m1/s1
InChIKey
QKSASIXPZVMNOQ-FRDLTTBHSA-O
Compound name
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

826.5387 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.545976 289.5
[M+Na]+ 849.527918 295.6
[M-H]- 825.531424 288.4
[M+NH4]+ 844.572523 300.6
[M+K]+ 865.501858 296.6
[M+H-H2O]+ 809.535960 274.5
[M+HCOO]- 871.536901 299.7
[M+CH3COO]- 885.552551 290.8
[M+Na-2H]- 847.513366 270.5
[M]+ 826.53815142 286.6
[M]- 826.53924858 286.6
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.