CID 9547049

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

Structural Information

Molecular Formula
C41H84NO7P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C41H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40H,3-39,42H2,1-2H3,(H,44,45)/t40-/m1/s1
InChIKey
HPGJUDXZGAWGNA-RRHRGVEJSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.5985 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.60578 283.9
[M+Na]+ 756.58772 285.2
[M-H]- 732.59122 270.4
[M+NH4]+ 751.63232 285.2
[M+K]+ 772.56166 287.7
[M+H-H2O]+ 716.59576 272.8
[M+HCOO]- 778.59670 284.1
[M+CH3COO]- 792.61235 289.9
[M+Na-2H]- 754.57317 260.7
[M]+ 733.59795 279.8
[M]- 733.59905 279.8
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.