CID 52925014

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

Structural Information

Molecular Formula
C45H92NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C45H92NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44H,3-43,46H2,1-2H3,(H,48,49)/t44-/m1/s1
InChIKey
COMNHYOGHHBFPX-USYZEHPZSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

789.66113 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.66841 296.6
[M+Na]+ 812.65035 297.2
[M-H]- 788.65385 281.6
[M+NH4]+ 807.69495 297.9
[M+K]+ 828.62429 301.4
[M+H-H2O]+ 772.65839 285.1
[M+HCOO]- 834.65933 295.3
[M+CH3COO]- 848.67498 300.4
[M+Na-2H]- 810.63580 271.9
[M]+ 789.66058 292.9
[M]- 789.66168 292.9
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.