CID 52926952

Pg(21:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C45H83O10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,27,29,42-43,46-47H,3-11,13,15-17,19-21,23-26,28,30-41H2,1-2H3,(H,50,51)/b14-12-,22-18-,29-27-/t42-,43+/m0/s1
InChIKey
IOJWAIFKJHZVMF-DSBGVJPBSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.5724 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.57968 293.6
[M+Na]+ 837.56162 293.2
[M-H]- 813.56512 284.2
[M+NH4]+ 832.60622 299.0
[M+K]+ 853.53556 297.7
[M+H-H2O]+ 797.56966 283.0
[M+HCOO]- 859.57060 290.0
[M+CH3COO]- 873.58625 292.6
[M+Na-2H]- 835.54707 270.1
[M]+ 814.57185 292.6
[M]- 814.57295 292.6
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.