CID 131821400

Pe-nme2(20:3(5z,8z,11z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C49H82NO8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C49H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h7,9,13,15,19-22,24,26-27,29-30,32-33,35,47H,5-6,8,10-12,14,16-18,23,25,28,31,34,36-46H2,1-4H3,(H,53,54)/b9-7-,15-13-,21-19-,22-20-,26-24-,29-27-,32-30-,35-33-
InChIKey
QGYCBSPZHPERRS-TVFHWGBQSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

843.5778 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.58508 301.8
[M+Na]+ 866.56702 307.0
[M+NH4]+ 861.61162 308.2
[M+K]+ 882.54096 308.2
[M-H]- 842.57052 295.1
[M+Na-2H]- 864.55247 301.3
[M]+ 843.57725 302.4
[M]- 843.57835 302.4
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.