CID 52924707

Pe(21:0/20:0)

Structural Information

Molecular Formula
C46H92NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C46H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h44H,3-43,47H2,1-2H3,(H,50,51)/t44-/m1/s1
InChIKey
AFXQTIGVOZXIDX-USYZEHPZSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.65607 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.66335 300.0
[M+Na]+ 840.64529 301.1
[M-H]- 816.64879 287.6
[M+NH4]+ 835.68989 304.0
[M+K]+ 856.61923 305.7
[M+H-H2O]+ 800.65333 289.2
[M+HCOO]- 862.65427 296.7
[M+CH3COO]- 876.66992 303.8
[M+Na-2H]- 838.63074 275.8
[M]+ 817.65552 297.2
[M]- 817.65662 297.2
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.