CID 52929726

Pa(p-20:0/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C41H75O7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C41H75O7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-46-38-40(39-47-49(43,44)45)48-41(42)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,35,37,40H,3-5,7,9-11,13,15-17,19-21,23-34,36,38-39H2,1-2H3,(H2,43,44,45)/b8-6-,14-12-,22-18-,37-35-/t40-/m1/s1
InChIKey
VZVLDHIEHMEZOC-PEPVRQSYSA-N
Compound name
[(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.525 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.53228 271.5
[M+Na]+ 733.51422 273.5
[M-H]- 709.51772 259.2
[M+NH4]+ 728.55882 273.9
[M+K]+ 749.48816 275.5
[M+H-H2O]+ 693.52226 261.0
[M+HCOO]- 755.52320 276.3
[M+CH3COO]- 769.53885 278.1
[M+Na-2H]- 731.49967 250.4
[M]+ 710.52445 268.8
[M]- 710.52555 268.8
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.