CID 52929448

Pa(20:5(5z,8z,11z,14z,17z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C45H67O8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H67O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43H,3-4,9-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3,(H2,48,49,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m1/s1
InChIKey
QBIOFUQCWQRPBK-VPKAUXFLSA-N
Compound name
[(2R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-phosphonooxypropan-2-yl] (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

766.45734 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.46462 274.8
[M+Na]+ 789.44656 280.9
[M-H]- 765.45006 269.9
[M+NH4]+ 784.49116 282.2
[M+K]+ 805.42050 281.2
[M+H-H2O]+ 749.45460 265.1
[M+HCOO]- 811.45554 282.3
[M+CH3COO]- 825.47119 281.4
[M+Na-2H]- 787.43201 256.2
[M]+ 766.45679 271.7
[M]- 766.45789 271.7
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.