CID 52929648

Pa(o-18:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C41H73O7P
SMILES
CCCCCCCCCCCCCCCCCCOC[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/C41H73O7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,40H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-39H2,1-2H3,(H2,43,44,45)/b7-5-,13-11-,19-17-,24-22-,30-28-/t40-/m1/s1
InChIKey
JAQLTHPCSVEQKJ-FIIISHEISA-N
Compound name
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.5094 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.51668 269.6
[M+Na]+ 731.49862 272.1
[M-H]- 707.50212 258.1
[M+NH4]+ 726.54322 272.3
[M+K]+ 747.47256 273.7
[M+H-H2O]+ 691.50666 259.1
[M+HCOO]- 753.50760 275.2
[M+CH3COO]- 767.52325 276.8
[M+Na-2H]- 729.48407 249.0
[M]+ 708.50885 266.6
[M]- 708.50995 266.6
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.