CID 52929741

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

Structural Information

Molecular Formula
C45H77O7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[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/C45H77O7P/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/h5,7,11,13,17,19,23-24,28,30,34,36,39,41,44H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40,42-43H2,1-2H3,(H2,47,48,49)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,41-39-/t44-/m1/s1
InChIKey
SKCJJVCHSRSCLN-FLFKUHFJSA-N
Compound name
[(2R)-1-[(Z)-icos-1-enoxy]-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

760.5407 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.54798 278.6
[M+Na]+ 783.52992 281.7
[M-H]- 759.53342 267.3
[M+NH4]+ 778.57452 281.9
[M+K]+ 799.50386 284.0
[M+H-H2O]+ 743.53796 267.9
[M+HCOO]- 805.53890 284.4
[M+CH3COO]- 819.55455 285.2
[M+Na-2H]- 781.51537 257.5
[M]+ 760.54015 275.6
[M]- 760.54125 275.6
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.