CID 131821675

Pe-nme2(22:5(7z,10z,13z,16z,19z)/22:0)

Structural Information

Molecular Formula
C51H92NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C51H92NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13,15,19,21,25,27,31,33,49H,5-6,8,10-12,14,16-18,20,22-24,26,28-30,32,34-48H2,1-4H3,(H,55,56)/b9-7-,15-13-,21-19-,27-25-,33-31-
InChIKey
IZSFEKSGAKMUAT-WRPJNQIKSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

877.65607 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.66335 312.4
[M+Na]+ 900.64529 317.4
[M-H]- 876.64879 304.8
[M+NH4]+ 895.68989 323.0
[M+K]+ 916.61923 322.4
[M+H-H2O]+ 860.65333 303.7
[M+HCOO]- 922.65427 311.4
[M+CH3COO]- 936.66992 313.9
[M+Na-2H]- 898.63074 290.1
[M]+ 877.65552 311.9
[M]- 877.65662 311.9
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.