CID 52924854

Pe(22:6(4z,7z,10z,13z,16z,19z)/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C47H76NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=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/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/h5,7,11-14,17-20,22,24,26-29,33,35,45H,3-4,6,8-10,15-16,21,23,25,30-32,34,36-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,35-33-/t45-/m1/s1
InChIKey
KBLHEEVLFLMHIJ-WBVVUXFISA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

813.5309 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.53818 285.6
[M+Na]+ 836.52012 291.8
[M+NH4]+ 831.56472 290.2
[M+K]+ 852.49406 292.5
[M-H]- 812.52362 279.6
[M+Na-2H]- 834.50557 286.2
[M]+ 813.53035 286.0
[M]- 813.53145 286.0
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.