CID 52926686

Pg(18:3(9z,12z,15z)/22:1(11z))

Structural Information

Molecular Formula
C46H83O10P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C46H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23,43-44,47-48H,3-5,7,9-11,13,15-17,19,22,24-42H2,1-2H3,(H,51,52)/b8-6-,14-12-,21-20-,23-18-/t43-,44+/m0/s1
InChIKey
MSUZLFTUJOFECH-CIPBDESRSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.5724 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.57968 294.7
[M+Na]+ 849.56162 294.8
[M-H]- 825.56512 285.8
[M+NH4]+ 844.60622 300.4
[M+K]+ 865.53556 299.2
[M+H-H2O]+ 809.56966 284.1
[M+HCOO]- 871.57060 291.5
[M+CH3COO]- 885.58625 294.0
[M+Na-2H]- 847.54707 271.3
[M]+ 826.57185 293.7
[M]- 826.57295 293.7
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.