CID 53478810

Pc(18:3(6z,9z,12z)/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C46H81NO8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h15,17,20-22,24-25,27-28,30-31,33,44H,6-14,16,18-19,23,26,29,32,34-43H2,1-5H3/p+1/b17-15-,22-20-,24-21-,27-25-,30-28-,33-31-/t44-/m1/s1
InChIKey
ZHAKGAMMEBQJPE-VLILCDILSA-O
Compound name
2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

806.57 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.57728 288.1
[M+Na]+ 829.55922 291.0
[M+NH4]+ 824.60382 265.5
[M+K]+ 845.53316 298.1
[M-H]- 805.56272 251.0
[M+Na-2H]- 827.54467 276.1
[M]+ 806.56945 288.6
[M]- 806.57055 288.6
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

patents stripe