CID 52929618

Pa(o-20:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C41H77O7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C41H77O7P/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/h12,14,18,22,26,28,40H,3-11,13,15-17,19-21,23-25,27,29-39H2,1-2H3,(H2,43,44,45)/b14-12-,22-18-,28-26-/t40-/m1/s1
InChIKey
GIANUNWONIQFSF-CSVJBOEHSA-N
Compound name
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.5407 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.54798 273.6
[M+Na]+ 735.52992 274.9
[M-H]- 711.53342 260.5
[M+NH4]+ 730.57452 275.6
[M+K]+ 751.50386 277.5
[M+H-H2O]+ 695.53796 263.0
[M+HCOO]- 757.53890 277.5
[M+CH3COO]- 771.55455 279.3
[M+Na-2H]- 733.51537 252.0
[M]+ 712.54015 271.0
[M]- 712.54125 271.0
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.