CID 52924827

Pe(22:4(7z,10z,13z,16z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C47H76NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24,26-29,32,34,45H,3-5,7,9-10,15-16,21,23,25,30-31,33,35-44,48H2,1-2H3,(H,51,52)/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-/t45-/m1/s1
InChIKey
DXEPHKZVHFZGBD-GTRATJNISA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

813.5309 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.53818 286.0
[M+Na]+ 836.52012 292.4
[M-H]- 812.52362 280.8
[M+NH4]+ 831.56472 292.9
[M+K]+ 852.49406 293.1
[M+H-H2O]+ 796.52816 275.6
[M+HCOO]- 858.52910 290.0
[M+CH3COO]- 872.54475 296.1
[M+Na-2H]- 834.50557 265.9
[M]+ 813.53035 281.5
[M]- 813.53145 281.5
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.