CID 131822121

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

Structural Information

Molecular Formula
C45H71O8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C45H71O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,26-29,32-35,43H,3-10,15-16,21,23,25,30-31,36-42H2,1-2H3,(H2,48,49,50)/b13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t43-/m1/s1
InChIKey
ATQOGTXINDRPPL-APMZTTJCSA-N
Compound name
[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

770.48865 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.49593 277.9
[M+Na]+ 793.47787 281.7
[M+NH4]+ 788.52247 281.5
[M+K]+ 809.45181 282.5
[M-H]- 769.48137 270.2
[M+Na-2H]- 791.46332 278.2
[M]+ 770.48810 277.3
[M]- 770.48920 277.3
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.