CID 52926744

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

Structural Information

Molecular Formula
C47H81O10P
SMILES
CCCCCCCCCCCCCCCCCCC(=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/C47H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-47(51)57-45(43-56-58(52,53)55-41-44(49)40-48)42-54-46(50)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,44-45,48-49H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-43H2,1-2H3,(H,52,53)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33-/t44-,45+/m0/s1
InChIKey
QAHNTDWPJYCSSH-KOUNHPINSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-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

836.55676 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.56404 294.0
[M+Na]+ 859.54598 295.1
[M-H]- 835.54948 286.4
[M+NH4]+ 854.59058 300.4
[M+K]+ 875.51992 299.0
[M+H-H2O]+ 819.55402 283.4
[M+HCOO]- 881.55496 292.1
[M+CH3COO]- 895.57061 294.4
[M+Na-2H]- 857.53143 271.2
[M]+ 836.55621 292.7
[M]- 836.55731 292.7
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.