CID 131820727

Dtxsid301344735

Structural Information

Molecular Formula
C50H84NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C50H84NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,24-27,30-33,48,51H,4-11,16-17,22-23,28-29,34-47H2,1-3H3,(H,54,55)/b14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-
InChIKey
AXVKGBNTIDXHBS-UUYLMBBPSA-N
Compound name
[2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]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

857.59344 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.60072 302.1
[M+Na]+ 880.58266 307.5
[M-H]- 856.58616 295.4
[M+NH4]+ 875.62726 309.7
[M+K]+ 896.55660 310.3
[M+H-H2O]+ 840.59070 291.9
[M+HCOO]- 902.59164 304.8
[M+CH3COO]- 916.60729 305.5
[M+Na-2H]- 878.56811 280.3
[M]+ 857.59289 299.2
[M]- 857.59399 299.2
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.