CID 9546779

Pe(20:0/22:0)

Structural Information

Molecular Formula
C47H94NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C47H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h45H,3-44,48H2,1-2H3,(H,51,52)/t45-/m1/s1
InChIKey
YZHFSRADFLHBES-WBVITSLISA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

831.6717 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.67898 303.0
[M+Na]+ 854.66092 305.0
[M+NH4]+ 849.70552 307.7
[M+K]+ 870.63486 307.0
[M-H]- 830.66442 290.0
[M+Na-2H]- 852.64637 299.8
[M]+ 831.67115 300.9
[M]- 831.67225 300.9
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.