CID 53479983

Pe(22:6(4z,7z,10z,13z,16z,19z)/p-16:0)

Structural Information

Molecular Formula
C43H74NO7P
SMILES
CCCCCCCCCCCCCC/C=C\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/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,38,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,38-35-/t42-/m1/s1
InChIKey
CGFAXGUAOSLJRB-XNHMFJFDSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-1-enoxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

747.52026 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.52754 275.4
[M+Na]+ 770.50948 281.0
[M+NH4]+ 765.55408 278.8
[M+K]+ 786.48342 281.0
[M-H]- 746.51298 266.7
[M+Na-2H]- 768.49493 275.7
[M]+ 747.51971 274.7
[M]- 747.52081 274.7
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.