CID 53479655

Pe(18:1(9z)/24:0)

Structural Information

Molecular Formula
C47H92NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C47H92NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h18,25,45H,3-17,19-24,26-44,48H2,1-2H3,(H,51,52)/b25-18-/t45-/m1/s1
InChIKey
WVNDQGIBKQXPLE-NVUUEHDFSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

829.65607 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.66335 301.1
[M+Na]+ 852.64529 303.6
[M+NH4]+ 847.68989 305.8
[M+K]+ 868.61923 305.4
[M-H]- 828.64879 288.9
[M+Na-2H]- 850.63074 298.4
[M]+ 829.65552 299.3
[M]- 829.65662 299.3
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.