CID 52924211

Pe(16:0/17:2(9z,12z))

Structural Information

Molecular Formula
C38H72NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C38H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,36H,3-8,10,12-14,16,18-35,39H2,1-2H3,(H,42,43)/b11-9-,17-15-/t36-/m1/s1
InChIKey
PKSYKNQBTGEXDW-IHQGFMLUSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.4996 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.50688 270.1
[M+Na]+ 724.48882 273.8
[M-H]- 700.49232 262.5
[M+NH4]+ 719.53342 274.9
[M+K]+ 740.46276 274.1
[M+H-H2O]+ 684.49686 260.2
[M+HCOO]- 746.49780 271.6
[M+CH3COO]- 760.51345 280.5
[M+Na-2H]- 722.47427 250.0
[M]+ 701.49905 266.1
[M]- 701.50015 266.1
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.