CID 52927381

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

Structural Information

Molecular Formula
C42H77O9P
SMILES
CCCCCCCCCCCCCCCC/C=C\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/C42H77O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-38-41(39-50-52(46,47)49-37-40(44)36-43)51-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,33,35,40-41,43-44H,3-11,13,15-17,19,21-23,25,27-32,34,36-39H2,1-2H3,(H,46,47)/b14-12-,20-18-,26-24-,35-33-/t40-,41+/m0/s1
InChIKey
OOOJRSKTWRYOTQ-QLQBWXKOSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

756.5305 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.53778 280.0
[M+Na]+ 779.51972 280.2
[M-H]- 755.52322 269.7
[M+NH4]+ 774.56432 283.1
[M+K]+ 795.49366 283.0
[M+H-H2O]+ 739.52776 269.0
[M+HCOO]- 801.52870 280.1
[M+CH3COO]- 815.54435 282.5
[M+Na-2H]- 777.50517 257.5
[M]+ 756.52995 277.5
[M]- 756.53105 277.5
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

patents stripe