CID 131821263

Pe-nme2(18:4(6z,9z,12z,15z)/16:0)

Structural Information

Molecular Formula
C41H74NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C41H74NO8P/c1-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3)4)50-41(44)34-32-30-28-26-24-21-18-16-14-12-10-8-6-2/h7,9,13,15,19-20,23,25,39H,5-6,8,10-12,14,16-18,21-22,24,26-38H2,1-4H3,(H,45,46)/b9-7-,15-13-,20-19-,25-23-
InChIKey
MCGXSMXARYVSOU-OCQKAKGJSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

739.5152 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.52248 283.1
[M+Na]+ 762.50442 289.2
[M-H]- 738.50792 278.5
[M+NH4]+ 757.54902 293.5
[M+K]+ 778.47836 290.6
[M+H-H2O]+ 722.51246 275.3
[M+HCOO]- 784.51340 285.1
[M+CH3COO]- 798.52905 289.2
[M+Na-2H]- 760.48987 264.1
[M]+ 739.51465 281.6
[M]- 739.51575 281.6
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.