CID 52923690

Pc(22:6(4z,7z,10z,13z,16z,19z)/17:2(9z,12z))

Structural Information

Molecular Formula
C47H79NO8P
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=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/C47H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h8,10,13-16,19-22,24-25,28-29,33,35,45H,6-7,9,11-12,17-18,23,26-27,30-32,34,36-44H2,1-5H3/p+1/b10-8-,15-13-,16-14-,21-19-,22-20-,25-24-,29-28-,35-33-/t45-/m1/s1
InChIKey
IHBSRTVNAJEIBD-HSEHWNRTSA-O
Compound name
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.5543 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.56158 289.4
[M+Na]+ 839.54352 294.6
[M-H]- 815.54702 287.1
[M+NH4]+ 834.58812 299.9
[M+K]+ 855.51746 296.1
[M+H-H2O]+ 799.55156 274.5
[M+HCOO]- 861.55250 298.4
[M+CH3COO]- 875.56815 290.9
[M+Na-2H]- 837.52897 269.9
[M]+ 816.55375 286.9
[M]- 816.55485 286.9
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.