CID 52925122

Pe(p-20:0/22:1(11z))

Structural Information

Molecular Formula
C47H92NO7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C47H92NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h21,23,39,42,46H,3-20,22,24-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b23-21-,42-39-/t46-/m1/s1
InChIKey
HCGDUPKWHZXVHA-MTVMFFHPSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

813.66113 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.66841 298.1
[M+Na]+ 836.65035 299.6
[M-H]- 812.65385 284.0
[M+NH4]+ 831.69495 300.0
[M+K]+ 852.62429 303.7
[M+H-H2O]+ 796.65839 286.5
[M+HCOO]- 858.65933 297.8
[M+CH3COO]- 872.67498 303.3
[M+Na-2H]- 834.63580 273.7
[M]+ 813.66058 294.2
[M]- 813.66168 294.2
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.