CID 131820728

Dtxsid101344622

Structural Information

Molecular Formula
C50H82NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C50H82NO8P/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/h12-15,18-21,24-27,30-33,37,39,48,51H,4-11,16-17,22-23,28-29,34-36,38,40-47H2,1-3H3,(H,54,55)/b14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-,39-37-
InChIKey
RNZUELUFRKLXRO-MGZPDGOASA-N
Compound name
[2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]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

855.5778 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.58508 300.6
[M+Na]+ 878.56702 306.7
[M-H]- 854.57052 294.7
[M+NH4]+ 873.61162 308.5
[M+K]+ 894.54096 308.9
[M+H-H2O]+ 838.57506 290.5
[M+HCOO]- 900.57600 304.1
[M+CH3COO]- 914.59165 304.4
[M+Na-2H]- 876.55247 279.3
[M]+ 855.57725 297.5
[M]- 855.57835 297.5
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.