CID 131820812

Dtxsid001344655

Structural Information

Molecular Formula
C52H90NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCNC
InChI
InChI=1S/C52H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53-3)48-58-51(54)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,18-21,26,28,32,34,38,40,50,53H,4-6,8,10-12,14,16-17,22-25,27,29-31,33,35-37,39,41-49H2,1-3H3,(H,56,57)/b9-7-,15-13-,20-18-,21-19-,28-26-,34-32-,40-38-
InChIKey
FAMPUEIJKWJRLE-NNJISVNQSA-N
Compound name
[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

887.6404 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.64768 309.6
[M+Na]+ 910.62962 314.0
[M-H]- 886.63312 301.2
[M+NH4]+ 905.67422 316.8
[M+K]+ 926.60356 318.1
[M+H-H2O]+ 870.63766 299.1
[M+HCOO]- 932.63860 310.7
[M+CH3COO]- 946.65425 311.8
[M+Na-2H]- 908.61507 286.6
[M]+ 887.63985 307.2
[M]- 887.64095 307.2
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.