CID 131820754

Dtxsid501344579

Structural Information

Molecular Formula
C50H80NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C50H80NO8P/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/h7,9,12-15,18-21,24-27,30-33,36,38,48,51H,4-6,8,10-11,16-17,22-23,28-29,34-35,37,39-47H2,1-3H3,(H,54,55)/b9-7-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-,38-36-
InChIKey
JTBFCIKVRMFPIZ-ZEYWABQZSA-N
Compound name
[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

853.56213 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.56941 299.2
[M+Na]+ 876.55135 305.9
[M-H]- 852.55485 294.2
[M+NH4]+ 871.59595 307.5
[M+K]+ 892.52529 307.7
[M+H-H2O]+ 836.55939 289.1
[M+HCOO]- 898.56033 303.6
[M+CH3COO]- 912.57598 303.2
[M+Na-2H]- 874.53680 278.4
[M]+ 853.56158 295.9
[M]- 853.56268 295.9
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.