CID 52927274

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

Structural Information

Molecular Formula
C41H79O9P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C41H79O9P/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/h10,12,16,18,39-40,42-43H,3-9,11,13-15,17,19-38H2,1-2H3,(H,45,46)/b12-10-,18-16-/t39-,40+/m0/s1
InChIKey
KHCPTYBTXWCYAL-XEPQIOIISA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.54614 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.55342 281.2
[M+Na]+ 769.53536 280.2
[M-H]- 745.53886 269.5
[M+NH4]+ 764.57996 283.6
[M+K]+ 785.50930 283.6
[M+H-H2O]+ 729.54340 270.1
[M+HCOO]- 791.54434 279.9
[M+CH3COO]- 805.55999 282.2
[M+Na-2H]- 767.52081 258.0
[M]+ 746.54559 278.9
[M]- 746.54669 278.9
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.