CID 9546846

Pe(18:0/22:0)

Structural Information

Molecular Formula
C45H90NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C45H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h43H,3-42,46H2,1-2H3,(H,49,50)/t43-/m1/s1
InChIKey
SBFXSLRWWDOXBJ-VZUYHUTRSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

803.6404 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.64768 296.7
[M+Na]+ 826.62962 299.0
[M+NH4]+ 821.67422 301.5
[M+K]+ 842.60356 300.5
[M-H]- 802.63312 284.4
[M+Na-2H]- 824.61507 294.2
[M]+ 803.63985 294.8
[M]- 803.64095 294.8
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.