CID 52924733

Pe(22:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C47H88NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,45H,3-11,13,15-17,19,21-25,27,29-44,48H2,1-2H3,(H,51,52)/b14-12-,20-18-,28-26-/t45-/m1/s1
InChIKey
VUGMHOJTOVGQMC-DYLVGCMESA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

825.62476 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.63204 296.5
[M+Na]+ 848.61398 299.3
[M-H]- 824.61748 286.3
[M+NH4]+ 843.65858 301.5
[M+K]+ 864.58792 302.9
[M+H-H2O]+ 808.62202 285.9
[M+HCOO]- 870.62296 295.4
[M+CH3COO]- 884.63861 303.0
[M+Na-2H]- 846.59943 273.5
[M]+ 825.62421 293.3
[M]- 825.62531 293.3
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.