CID 52923332

Pc(20:5(5z,8z,11z,14z,17z)/13:0)

Structural Information

Molecular Formula
C41H73NO8P
SMILES
CCCCCCCCCCCCC(=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/C41H72NO8P/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/h8,10,14,16,19-20,22-23,26-27,39H,6-7,9,11-13,15,17-18,21,24-25,28-38H2,1-5H3/p+1/b10-8-,16-14-,20-19-,23-22-,27-26-/t39-/m1/s1
InChIKey
KLDOIYUDEKJCGR-IOGZSUNCSA-O
Compound name
2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.5074 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.51468 275.8
[M+Na]+ 761.49662 280.2
[M-H]- 737.50012 273.2
[M+NH4]+ 756.54122 285.4
[M+K]+ 777.47056 280.6
[M+H-H2O]+ 721.50466 261.2
[M+HCOO]- 783.50560 284.7
[M+CH3COO]- 797.52125 279.1
[M+Na-2H]- 759.48207 257.0
[M]+ 738.50685 273.3
[M]- 738.50795 273.3
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.