CID 171116413

Peth 16:0/20:3(8z,11z,14z)

Structural Information

Molecular Formula
C41H75O8P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C41H75O8P/c1-4-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)47-6-3)37-46-40(42)35-33-31-29-27-25-23-18-16-14-12-10-8-5-2/h13,15,19-20,22,24,39H,4-12,14,16-18,21,23,25-38H2,1-3H3,(H,44,45)/b15-13-,20-19-,24-22-/t39-/m1/s1
InChIKey
ASRUXMOSMDYGGR-WHLVURPKSA-N
Compound name
[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.51996 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.52724 277.4
[M+Na]+ 749.50918 280.4
[M-H]- 725.51268 267.7
[M+NH4]+ 744.55378 284.5
[M+K]+ 765.48312 282.8
[M+H-H2O]+ 709.51722 268.8
[M+HCOO]- 771.51816 281.4
[M+CH3COO]- 785.53381 282.5
[M+Na-2H]- 747.49463 257.1
[M]+ 726.51941 276.8
[M]- 726.52051 276.8
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.