CID 52929633

Pa(o-20:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C45H79O7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[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/C45H79O7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(46)52-44(43-51-53(47,48)49)42-50-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,44H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-43H2,1-2H3,(H2,47,48,49)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-/t44-/m1/s1
InChIKey
NLKRKDZDKRZFRB-MACLQNLPSA-N
Compound name
[(2R)-1-icosoxy-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
1
Annotation Hits

0
References

0
Patents

762.55634 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.56362 280.4
[M+Na]+ 785.54556 282.9
[M-H]- 761.54906 268.3
[M+NH4]+ 780.59016 283.4
[M+K]+ 801.51950 285.7
[M+H-H2O]+ 745.55360 269.7
[M+HCOO]- 807.55454 285.4
[M+CH3COO]- 821.57019 286.4
[M+Na-2H]- 783.53101 258.8
[M]+ 762.55579 277.6
[M]- 762.55689 277.6
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.