CID 52923274

Pc(20:4(5z,8z,11z,14z)/13:0)

Structural Information

Molecular Formula
C41H75NO8P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C41H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-25-17-15-13-11-9-7-2/h14,16,19-20,22-23,26-27,39H,6-13,15,17-18,21,24-25,28-38H2,1-5H3/p+1/b16-14-,20-19-,23-22-,27-26-/t39-/m1/s1
InChIKey
TYHOKDXUZDOSII-QGEGMBCHSA-O
Compound name
2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.523 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.53028 277.7
[M+Na]+ 763.51222 281.5
[M-H]- 739.51572 274.3
[M+NH4]+ 758.55682 286.9
[M+K]+ 779.48616 282.4
[M+H-H2O]+ 723.52026 263.0
[M+HCOO]- 785.52120 285.7
[M+CH3COO]- 799.53685 280.6
[M+Na-2H]- 761.49767 258.4
[M]+ 740.52245 275.4
[M]- 740.52355 275.4
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.