CID 52929372

Pa(22:2(13z,16z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C45H75O8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
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/h6,8,11-14,17-20,26,28,32,34,43H,3-5,7,9-10,15-16,21-25,27,29-31,33,35-42H2,1-2H3,(H2,48,49,50)/b8-6-,13-11-,14-12-,19-17-,20-18-,28-26-,34-32-/t43-/m1/s1
InChIKey
MXWJRUQBDNIPPT-XMZKONMASA-N
Compound name
[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropyl] (13Z,16Z)-docosa-13,16-dienoate
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 281.9
[M+Na]+ 797.50918 284.9
[M+NH4]+ 792.55378 285.5
[M+K]+ 813.48312 285.9
[M-H]- 773.51268 272.7
[M+Na-2H]- 795.49463 281.3
[M]+ 774.51941 280.8
[M]- 774.52051 280.8
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.