CID 131821534

Pe-nme2(22:0/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C49H90NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H90NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3)4)58-49(52)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-2/h14,16,20,22,28,30,34,36,47H,5-13,15,17-19,21,23-27,29,31-33,35,37-46H2,1-4H3,(H,53,54)/b16-14-,22-20-,30-28-,36-34-
InChIKey
ZQNPIUVDEJAZTC-RLBKJDMESA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

851.6404 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.64768 308.1
[M+Na]+ 874.62962 312.8
[M-H]- 850.63312 300.4
[M+NH4]+ 869.67422 318.4
[M+K]+ 890.60356 317.5
[M+H-H2O]+ 834.63766 299.6
[M+HCOO]- 896.63860 307.0
[M+CH3COO]- 910.65425 310.0
[M+Na-2H]- 872.61507 286.0
[M]+ 851.63985 307.5
[M]- 851.64095 307.5
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.