CID 52927378

Pg(p-18:0/17:2(9z,12z))

Structural Information

Molecular Formula
C41H77O9P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C41H77O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-47-37-40(38-49-51(45,46)48-36-39(43)35-42)50-41(44)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,32,34,39-40,42-43H,3-9,11,13-15,17,19-31,33,35-38H2,1-2H3,(H,45,46)/b12-10-,18-16-,34-32-/t39-,40+/m0/s1
InChIKey
DTDYQXMNJDUXLI-AGMLBBSNSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

744.5305 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.53778 278.9
[M+Na]+ 767.51972 278.6
[M-H]- 743.52322 268.1
[M+NH4]+ 762.56432 281.7
[M+K]+ 783.49366 281.5
[M+H-H2O]+ 727.52776 268.0
[M+HCOO]- 789.52870 278.5
[M+CH3COO]- 803.54435 281.1
[M+Na-2H]- 765.50517 256.3
[M]+ 744.52995 276.5
[M]- 744.53105 276.5
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.