CID 52927432

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

Structural Information

Molecular Formula
C44H75O9P
SMILES
CCCCCCCCCCCCCC/C=C\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/C44H75O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,37,42-43,45-46H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36,38-41H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,37-35-/t42-,43+/m0/s1
InChIKey
LDLBYIJBBUCSIH-XOLIUOILSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-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

2
Patents

778.5149 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.52218 280.5
[M+Na]+ 801.50412 282.1
[M-H]- 777.50762 271.9
[M+NH4]+ 796.54872 284.6
[M+K]+ 817.47806 284.4
[M+H-H2O]+ 761.51216 269.5
[M+HCOO]- 823.51310 282.4
[M+CH3COO]- 837.52875 284.4
[M+Na-2H]- 799.48957 258.8
[M]+ 778.51435 277.7
[M]- 778.51545 277.7
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.