CID 52929631

Pa(o-20:0/22:2(13z,16z))

Structural Information

Molecular Formula
C45H87O7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H87O7P/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/h11,13,17,19,44H,3-10,12,14-16,18,20-43H2,1-2H3,(H2,47,48,49)/b13-11-,19-17-/t44-/m1/s1
InChIKey
HIBIKEUDUKDPHC-LFJRERBHSA-N
Compound name
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.61896 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.62624 288.6
[M+Na]+ 793.60818 288.6
[M-H]- 769.61168 273.1
[M+NH4]+ 788.65278 290.2
[M+K]+ 809.58212 293.3
[M+H-H2O]+ 753.61622 277.6
[M+HCOO]- 815.61716 290.1
[M+CH3COO]- 829.63281 291.2
[M+Na-2H]- 791.59363 264.9
[M]+ 770.61841 286.5
[M]- 770.61951 286.5
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.