CID 52927089

Pg(22:6(4z,7z,10z,13z,16z,19z)/17:0)

Structural Information

Molecular Formula
C45H77O10P
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C45H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-26,30,32,42-43,46-47H,3-4,6,8-10,12,14-16,18,20,23-24,27-29,31,33-41H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,22-21-,26-25-,32-30-/t42-,43+/m0/s1
InChIKey
OVCAXQCKLCDLTM-DEMYAWBWSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] (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

808.52545 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.53273 287.8
[M+Na]+ 831.51467 289.3
[M-H]- 807.51817 281.0
[M+NH4]+ 826.55927 294.2
[M+K]+ 847.48861 292.3
[M+H-H2O]+ 791.52271 277.4
[M+HCOO]- 853.52365 286.7
[M+CH3COO]- 867.53930 289.2
[M+Na-2H]- 829.50012 265.8
[M]+ 808.52490 286.3
[M]- 808.52600 286.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe