CID 52924567

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

Structural Information

Molecular Formula
C47H92NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C47H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,45H,3-17,19,21-44,48H2,1-2H3,(H,51,52)/b20-18-/t45-/m1/s1
InChIKey
RCHDNJFLEGWCOZ-XWGPWIMLSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
4
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 300.8
[M+Na]+ 852.64529 302.3
[M-H]- 828.64879 288.9
[M+NH4]+ 847.68989 305.1
[M+K]+ 868.61923 306.9
[M+H-H2O]+ 812.65333 290.0
[M+HCOO]- 874.65427 298.0
[M+CH3COO]- 888.66992 305.3
[M+Na-2H]- 850.63074 276.7
[M]+ 829.65552 298.0
[M]- 829.65662 298.0
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.