CID 131821401

Pe-nme2(20:3(5z,8z,11z)/24:0)

Structural Information

Molecular Formula
C51H96NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C51H96NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52(3)4)47-57-50(53)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-2/h20,22,29,31,35,37,49H,5-19,21,23-28,30,32-34,36,38-48H2,1-4H3,(H,55,56)/b22-20-,31-29-,37-35-
InChIKey
ROHZVVACYDEZLN-UXRWYJRDSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

881.6874 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.69468 318.0
[M+Na]+ 904.67662 320.6
[M+NH4]+ 899.72122 324.2
[M+K]+ 920.65056 322.9
[M-H]- 880.68012 306.7
[M+Na-2H]- 902.66207 314.6
[M]+ 881.68685 316.9
[M]- 881.68795 316.9
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.