CID 52924813

Pe(22:4(7z,10z,13z,16z)/17:2(9z,12z))

Structural Information

Molecular Formula
C44H76NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C44H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25-26,42H,3-9,14-15,20,23-24,27-41,45H2,1-2H3,(H,48,49)/b12-10-,13-11-,18-16-,19-17-,22-21-,26-25-/t42-/m1/s1
InChIKey
IPNKTQRFLOUGIP-WFILGYEUSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.5309 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.53818 281.6
[M+Na]+ 800.52012 286.7
[M-H]- 776.52362 275.0
[M+NH4]+ 795.56472 287.6
[M+K]+ 816.49406 287.6
[M+H-H2O]+ 760.52816 271.4
[M+HCOO]- 822.52910 284.2
[M+CH3COO]- 836.54475 291.7
[M+Na-2H]- 798.50557 261.2
[M]+ 777.53035 277.4
[M]- 777.53145 277.4
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.