CID 131822104

Pa(22:4(7z,10z,13z,16z)/24:0)

Structural Information

Molecular Formula
C49H89O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C49H89O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)54)45-55-48(50)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,47H,3-11,13,15-17,19,21-24,26,28-30,32,34-46H2,1-2H3,(H2,52,53,54)/b14-12-,20-18-,27-25-,33-31-/t47-/m1/s1
InChIKey
KYGSTICHTKXXER-AGEMSAMXSA-N
Compound name
[(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

836.6295 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.63678 298.2
[M+Na]+ 859.61872 299.3
[M-H]- 835.62222 285.8
[M+NH4]+ 854.66332 303.1
[M+K]+ 875.59266 304.7
[M+H-H2O]+ 819.62676 287.7
[M+HCOO]- 881.62770 298.3
[M+CH3COO]- 895.64335 300.2
[M+Na-2H]- 857.60417 274.7
[M]+ 836.62895 296.9
[M]- 836.63005 296.9
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.