CID 52927288

Pg(o-18:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C46H85O9P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H85O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-46(49)55-45(43-54-56(50,51)53-41-44(48)40-47)42-52-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,44-45,47-48H,3-10,12,14-16,18,20-21,24-25,27,29-43H2,1-2H3,(H,50,51)/b13-11-,19-17-,23-22-,28-26-/t44-,45+/m0/s1
InChIKey
XUXWKDONJPSPLN-NPAFHZFMSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecoxypropan-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

812.59314 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.60042 292.6
[M+Na]+ 835.58236 292.1
[M-H]- 811.58586 280.7
[M+NH4]+ 830.62696 295.7
[M+K]+ 851.55630 296.6
[M+H-H2O]+ 795.59040 281.2
[M+HCOO]- 857.59134 291.1
[M+CH3COO]- 871.60699 293.0
[M+Na-2H]- 833.56781 268.6
[M]+ 812.59259 290.6
[M]- 812.59369 290.6
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.