CID 131823335

Pa(20:3(5z,8z,11z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C45H71O8P
SMILES
CCCCCCCC/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/C45H71O8P/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/h5,7,11,13,17-20,22,24-25,27-28,30-31,33-34,36,43H,3-4,6,8-10,12,14-16,21,23,26,29,32,35,37-42H2,1-2H3,(H2,48,49,50)/b7-5-,13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m1/s1
InChIKey
QQTMAILUUKBEBP-OKLWLNEQSA-N
Compound name
[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]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
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 277.4
[M+Na]+ 793.47787 282.4
[M-H]- 769.48137 270.8
[M+NH4]+ 788.52247 284.2
[M+K]+ 809.45181 283.6
[M+H-H2O]+ 753.48591 267.6
[M+HCOO]- 815.48685 283.3
[M+CH3COO]- 829.50250 283.8
[M+Na-2H]- 791.46332 257.9
[M]+ 770.48810 274.7
[M]- 770.48920 274.7
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.