CID 52929654

Pa(o-16:0/20:0)

Structural Information

Molecular Formula
C39H79O7P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChI
InChI=1S/C39H79O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H2,41,42,43)/t38-/m1/s1
InChIKey
JZPGZQZDMURETI-KXQOOQHDSA-N
Compound name
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.55634 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.56362 273.8
[M+Na]+ 713.54556 273.6
[M-H]- 689.54906 258.9
[M+NH4]+ 708.59016 274.9
[M+K]+ 729.51950 276.7
[M+H-H2O]+ 673.55360 263.3
[M+HCOO]- 735.55454 275.9
[M+CH3COO]- 749.57019 277.6
[M+Na-2H]- 711.53101 251.4
[M]+ 690.55579 271.7
[M]- 690.55689 271.7
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.