CID 52923354

Pc(20:5(5z,8z,11z,14z,17z)/18:2(9z,12z))

Structural Information

Molecular Formula
C46H79NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/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/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,30,32,44H,6-7,9,11-13,18-19,23,27-29,31,33-43H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,24-21-,26-25-,32-30-/t44-/m1/s1
InChIKey
QLOSWBMEWOBGRF-WCDBWOAWSA-O
Compound name
2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

804.5543 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.56158 286.1
[M+Na]+ 827.54352 289.2
[M+NH4]+ 822.58812 263.5
[M+K]+ 843.51746 296.8
[M-H]- 803.54702 249.8
[M+Na-2H]- 825.52897 274.4
[M]+ 804.55375 286.8
[M]- 804.55485 286.8
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.