CID 52924632

Pe(20:3(8z,11z,14z)/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C47H80NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24-25,27-28,30,45H,3-10,15-16,21,23,26,29,31-44,48H2,1-2H3,(H,51,52)/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-/t45-/m1/s1
InChIKey
JZYZUKPXLKRFTJ-CAPKVPDHSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

817.56213 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.56941 289.1
[M+Na]+ 840.55135 294.3
[M-H]- 816.55485 282.2
[M+NH4]+ 835.59595 295.4
[M+K]+ 856.52529 296.0
[M+H-H2O]+ 800.55939 278.7
[M+HCOO]- 862.56033 291.4
[M+CH3COO]- 876.57598 298.5
[M+Na-2H]- 838.53680 268.1
[M]+ 817.56158 285.1
[M]- 817.56268 285.1
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.