CID 52929218

Pa(20:4(5z,8z,11z,14z)/17:0)

Structural Information

Molecular Formula
C40H71O8P
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C40H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,26,28,38H,3-10,12,14-16,18,20,22,24-25,27,29-37H2,1-2H3,(H2,43,44,45)/b13-11-,19-17-,23-21-,28-26-/t38-/m1/s1
InChIKey
PKYPLYCMHWDZEO-VPTJOKJNSA-N
Compound name
[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.48865 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.49593 269.8
[M+Na]+ 733.47787 272.5
[M-H]- 709.48137 260.9
[M+NH4]+ 728.52247 274.9
[M+K]+ 749.45181 274.1
[M+H-H2O]+ 693.48591 260.2
[M+HCOO]- 755.48685 273.3
[M+CH3COO]- 769.50250 276.4
[M+Na-2H]- 731.46332 249.8
[M]+ 710.48810 267.6
[M]- 710.48920 267.6
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.