CID 131821625

Dtxsid901344721

Structural Information

Molecular Formula
C51H86NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C51H86NO8P/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/h13-16,19-22,25-28,31-34,49H,5-12,17-18,23-24,29-30,35-48H2,1-4H3,(H,55,56)/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-
InChIKey
KIXLWXBDAIATRJ-WSHRQPHOSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

871.60913 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.61641 307.7
[M+Na]+ 894.59835 314.5
[M-H]- 870.60185 302.6
[M+NH4]+ 889.64295 319.3
[M+K]+ 910.57229 318.1
[M+H-H2O]+ 854.60639 299.2
[M+HCOO]- 916.60733 309.2
[M+CH3COO]- 930.62298 310.5
[M+Na-2H]- 892.58380 286.8
[M]+ 871.60858 306.6
[M]- 871.60968 306.6
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.