CID 52926853

Pg(20:2(11z,14z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C48H79O10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)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/C48H79O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,28,30,34,36,45-46,49-50H,3-4,6,8-10,15-16,21,23,25-27,29,31-33,35,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,30-28-,36-34-/t45-,46+/m0/s1
InChIKey
VQPCWRHABHPMPD-SHPFUTTASA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-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

846.5411 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.54838 293.6
[M+Na]+ 869.53032 295.8
[M-H]- 845.53382 287.3
[M+NH4]+ 864.57492 300.6
[M+K]+ 885.50426 299.1
[M+H-H2O]+ 829.53836 283.0
[M+HCOO]- 891.53930 293.1
[M+CH3COO]- 905.55495 294.8
[M+Na-2H]- 867.51577 271.5
[M]+ 846.54055 292.1
[M]- 846.54165 292.1
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.