CID 131822099

Pa(22:4(7z,10z,13z,16z)/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C45H75O8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C45H75O8P/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/h11,13,17-20,22,24,26-29,32,34,43H,3-10,12,14-16,21,23,25,30-31,33,35-42H2,1-2H3,(H2,48,49,50)/b13-11-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-/t43-/m1/s1
InChIKey
HIORBEAYGZLTKU-DRGFANGYSA-N
Compound name
[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

774.51996 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.52724 280.5
[M+Na]+ 797.50918 284.2
[M-H]- 773.51268 272.2
[M+NH4]+ 792.55378 286.5
[M+K]+ 813.48312 286.4
[M+H-H2O]+ 757.51722 270.6
[M+HCOO]- 819.51816 284.6
[M+CH3COO]- 833.53381 286.2
[M+Na-2H]- 795.49463 260.0
[M]+ 774.51941 278.2
[M]- 774.52051 278.2
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.