CID 52927330

Pg(o-18:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C46H81O9P
SMILES
CCCCCCCCCCCCCCCCCCOC[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/C46H81O9P/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/h5,7,11,13,17,19,22-23,26,28,32,34,44-45,47-48H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-/t44-,45+/m0/s1
InChIKey
SXOXECGKJGBUBU-FEUXLCLISA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecoxypropan-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

808.5618 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.56908 288.6
[M+Na]+ 831.55102 289.3
[M-H]- 807.55452 278.4
[M+NH4]+ 826.59562 292.3
[M+K]+ 847.52496 292.8
[M+H-H2O]+ 791.55906 277.3
[M+HCOO]- 853.56000 288.8
[M+CH3COO]- 867.57565 290.8
[M+Na-2H]- 829.53647 265.6
[M]+ 808.56125 286.2
[M]- 808.56235 286.2
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

patents stripe