CID 52929780

16:0/5-hete-pc

Structural Information

Molecular Formula
C44H81NO9P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C44H80NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-33-41(46)34-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26,28,30,33,41-42,46H,6-13,15,17-19,21,23-25,27,29,31-32,34-40H2,1-5H3/p+1/b16-14-,22-20-,28-26-,33-30+/t41-,42-/m1/s1
InChIKey
IVTVKFZMSCWBFZ-NLLFLACQSA-O
Compound name
2-[[(2R)-3-hexadecanoyloxy-2-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.5649 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.57218 286.6
[M+Na]+ 821.55412 288.8
[M-H]- 797.55762 283.7
[M+NH4]+ 816.59872 295.8
[M+K]+ 837.52806 291.4
[M+H-H2O]+ 781.56216 271.2
[M+HCOO]- 843.56310 289.2
[M+CH3COO]- 857.57875 288.3
[M+Na-2H]- 819.53957 265.9
[M]+ 798.56435 284.3
[M]- 798.56545 284.3
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.