CID 52924849

Pe(41:6)

Structural Information

Molecular Formula
C46H80NO8P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-/t44-/m1/s1
InChIKey
IMFPBXPIQWOCJJ-AOXDHDBISA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

805.56213 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.56941 287.8
[M+Na]+ 828.55135 292.5
[M-H]- 804.55485 280.4
[M+NH4]+ 823.59595 293.7
[M+K]+ 844.52529 294.3
[M+H-H2O]+ 788.55939 277.4
[M+HCOO]- 850.56033 289.6
[M+CH3COO]- 864.57598 297.0
[M+Na-2H]- 826.53680 266.6
[M]+ 805.56158 283.8
[M]- 805.56268 283.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.