CID 52923282

Pc(20:4(5z,8z,11z,14z)/15:1(9z))

Structural Information

Molecular Formula
C43H77NO8P
SMILES
CCCCC/C=C\CCCCCCCC(=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/C43H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-25-19-17-15-13-11-9-7-2/h14-17,20-21,23-24,27,29,41H,6-13,18-19,22,25-26,28,30-40H2,1-5H3/p+1/b16-14-,17-15-,21-20-,24-23-,29-27-/t41-/m1/s1
InChIKey
LFYWUMILMXPKJW-PMMTZISXSA-O
Compound name
2-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.5387 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.54598 282.2
[M+Na]+ 789.52792 286.2
[M-H]- 765.53142 278.9
[M+NH4]+ 784.57252 291.7
[M+K]+ 805.50186 287.5
[M+H-H2O]+ 749.53596 267.4
[M+HCOO]- 811.53690 290.3
[M+CH3COO]- 825.55255 284.5
[M+Na-2H]- 787.51337 262.6
[M]+ 766.53815 279.8
[M]- 766.53925 279.8
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.