CID 52929592

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

Structural Information

Molecular Formula
C39H75O7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C39H75O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38H,3-11,13,15-17,19,21-37H2,1-2H3,(H2,41,42,43)/b14-12-,20-18-/t38-/m1/s1
InChIKey
KIMVNBHLNAUZFM-LTIPFYSGSA-N
Compound name
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.525 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.53228 269.2
[M+Na]+ 709.51422 270.2
[M-H]- 685.51772 256.0
[M+NH4]+ 704.55882 270.9
[M+K]+ 725.48816 272.4
[M+H-H2O]+ 669.52226 258.8
[M+HCOO]- 731.52320 273.0
[M+CH3COO]- 745.53885 275.1
[M+Na-2H]- 707.49967 247.9
[M]+ 686.52445 266.7
[M]- 686.52555 266.7
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.