CID 53479691

Gpetn(18:3n3/24:0)

Structural Information

Molecular Formula
C47H88NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,45H,3-5,7,9-11,13,15-17,19-24,26-44,48H2,1-2H3,(H,51,52)/b8-6-,14-12-,25-18-/t45-/m1/s1
InChIKey
NMAGOYLJTVGSDN-STJFKRLNSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
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 297.3
[M+Na]+ 848.61398 300.8
[M+NH4]+ 843.65858 301.9
[M+K]+ 864.58792 302.3
[M-H]- 824.61748 286.6
[M+Na-2H]- 846.59943 295.4
[M]+ 825.62421 296.1
[M]- 825.62531 296.1
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.