CID 131820755

Dtxsid301343806

Structural Information

Molecular Formula
C50H78NO8P
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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C50H78NO8P/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/h7,9,12-15,18-21,24-27,30-33,36-39,48,51H,4-6,8,10-11,16-17,22-23,28-29,34-35,40-47H2,1-3H3,(H,54,55)/b9-7-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-,38-36-,39-37-
InChIKey
POHOUPWNQPYAGK-SSQVOZRISA-N
Compound name
[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]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

851.5465 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.55378 297.9
[M+Na]+ 874.53572 305.2
[M-H]- 850.53922 293.7
[M+NH4]+ 869.58032 306.5
[M+K]+ 890.50966 306.5
[M+H-H2O]+ 834.54376 287.9
[M+HCOO]- 896.54470 303.1
[M+CH3COO]- 910.56035 302.1
[M+Na-2H]- 872.52117 277.5
[M]+ 851.54595 294.4
[M]- 851.54705 294.4
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.