CID 52929632

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

Structural Information

Molecular Formula
C45H83O7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H83O7P/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/h11,13,17,19,23-24,28,30,44H,3-10,12,14-16,18,20-22,25-27,29,31-43H2,1-2H3,(H2,47,48,49)/b13-11-,19-17-,24-23-,30-28-/t44-/m1/s1
InChIKey
CQZWFFADRVQCKP-SANZOQRGSA-N
Compound name
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.58765 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.59493 284.3
[M+Na]+ 789.57687 285.5
[M-H]- 765.58037 270.5
[M+NH4]+ 784.62147 286.6
[M+K]+ 805.55081 289.3
[M+H-H2O]+ 749.58491 273.4
[M+HCOO]- 811.58585 287.6
[M+CH3COO]- 825.60150 288.8
[M+Na-2H]- 787.56232 261.6
[M]+ 766.58710 281.9
[M]- 766.58820 281.9
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.