CID 131821222

Pe-nme2(18:3(6z,9z,12z)/22:0)

Structural Information

Molecular Formula
C47H88NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C47H88NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h14,16,20,25,29,31,45H,5-13,15,17-19,21-24,26-28,30,32-44H2,1-4H3,(H,51,52)/b16-14-,25-20-,31-29-
InChIKey
HYGAOSVUEIVLNS-XKSSPQRXSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

825.62476 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.63204 305.1
[M+Na]+ 848.61398 308.1
[M+NH4]+ 843.65858 311.5
[M+K]+ 864.58792 309.6
[M-H]- 824.61748 295.1
[M+Na-2H]- 846.59943 303.0
[M]+ 825.62421 304.3
[M]- 825.62531 304.3
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.