CID 131820625

Pe-nme(22:0/18:0)

Structural Information

Molecular Formula
C46H92NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C46H92NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-24-19-17-15-13-11-9-7-5-2/h44,47H,4-43H2,1-3H3,(H,50,51)
InChIKey
FADAERPTUXOXQI-UHFFFAOYSA-N
Compound name
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
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 305.2
[M+Na]+ 840.64529 306.4
[M-H]- 816.64879 293.3
[M+NH4]+ 835.68989 310.3
[M+K]+ 856.61923 311.3
[M+H-H2O]+ 800.65333 294.9
[M+HCOO]- 862.65427 302.6
[M+CH3COO]- 876.66992 304.3
[M+Na-2H]- 838.63074 280.8
[M]+ 817.65552 303.4
[M]- 817.65662 303.4
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.