CID 52923698

Pc(22:6(4z,7z,10z,13z,16z,19z)/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C48H79NO8P
SMILES
CCCCC/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/C48H78NO8P/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/h8,10,14-17,20-22,24-26,28,30-31,33-34,36,46H,6-7,9,11-13,18-19,23,27,29,32,35,37-45H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,33-31-,36-34-/t46-/m1/s1
InChIKey
VIMPHGVJPCSNPE-ZCLMWFBCSA-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)-octadeca-6,9,12-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

828.5543 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.56158 290.9
[M+Na]+ 851.54352 296.5
[M-H]- 827.54702 289.1
[M+NH4]+ 846.58812 301.7
[M+K]+ 867.51746 298.0
[M+H-H2O]+ 811.55156 275.9
[M+HCOO]- 873.55250 300.3
[M+CH3COO]- 887.56815 292.2
[M+Na-2H]- 849.52897 271.4
[M]+ 828.55375 288.3
[M]- 828.55485 288.3
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.