CID 131821897

Pa(18:0/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C41H75O8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChI
InChI=1S/C41H75O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,39H,3-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/b19-17-,24-22-,30-28-/t39-/m1/s1
InChIKey
WPMGTFIJLHEIHN-NSHVIGSASA-N
Compound name
[(2R)-1-octadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

726.51996 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.52724 276.6
[M+Na]+ 749.50918 278.0
[M+NH4]+ 744.55378 280.3
[M+K]+ 765.48312 278.9
[M-H]- 725.51268 265.5
[M+Na-2H]- 747.49463 275.6
[M]+ 726.51941 274.5
[M]- 726.52051 274.5
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.