CID 53479884

Pe(22:1(13z)/p-18:1(9z))

Structural Information

Molecular Formula
C45H86NO7P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O/C=C\CCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C45H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20,37,40,44H,3-16,21-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,20-18-,40-37-/t44-/m1/s1
InChIKey
JDOTXCGTSDISQH-XZSHZUORSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

783.6142 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.62148 289.8
[M+Na]+ 806.60342 293.4
[M+NH4]+ 801.64802 293.2
[M+K]+ 822.57736 294.2
[M-H]- 782.60692 277.4
[M+Na-2H]- 804.58887 287.8
[M]+ 783.61365 287.8
[M]- 783.61475 287.8
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.