CID 9546856

Pe(20:1(13e)/20:0)

Structural Information

Molecular Formula
C45H88NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,43H,3-12,14,16-42,46H2,1-2H3,(H,49,50)/b15-13+/t43-/m1/s1
InChIKey
DNXJUKUMSVLTIF-IRDPYGNZSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-13-enoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

801.62476 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.63204 294.6
[M+Na]+ 824.61398 296.5
[M-H]- 800.61748 283.5
[M+NH4]+ 819.65858 299.0
[M+K]+ 840.58792 300.2
[M+H-H2O]+ 784.62202 284.0
[M+HCOO]- 846.62296 292.6
[M+CH3COO]- 860.63861 300.1
[M+Na-2H]- 822.59943 271.3
[M]+ 801.62421 291.5
[M]- 801.62531 291.5
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.