CID 52929721

Pa(p-20:0/17:2(9z,12z))

Structural Information

Molecular Formula
C40H75O7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C40H75O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-45-37-39(38-46-48(42,43)44)47-40(41)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,34,36,39H,3-9,11,13-15,17,19-33,35,37-38H2,1-2H3,(H2,42,43,44)/b12-10-,18-16-,36-34-/t39-/m1/s1
InChIKey
IRJKKHONJMRBQL-GPLLUOSISA-N
Compound name
[(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.525 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.53228 270.3
[M+Na]+ 721.51422 271.8
[M-H]- 697.51772 257.6
[M+NH4]+ 716.55882 272.4
[M+K]+ 737.48816 273.9
[M+H-H2O]+ 681.52226 259.9
[M+HCOO]- 743.52320 274.7
[M+CH3COO]- 757.53885 276.6
[M+Na-2H]- 719.49967 249.1
[M]+ 698.52445 267.7
[M]- 698.52555 267.7
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.