CID 131821372

Pe-nme2(20:2(11z,14z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C49H82NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CC/C=C\C/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/h7,9,13-16,19-22,24,26,30,32,36,38,47H,5-6,8,10-12,17-18,23,25,27-29,31,33-35,37,39-46H2,1-4H3,(H,53,54)/b9-7-,15-13-,16-14-,21-19-,22-20-,26-24-,32-30-,38-36-
InChIKey
UQDJXGMBPLZXJU-QHYZTSAFSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

843.5778 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.58508 301.7
[M+Na]+ 866.56702 308.9
[M-H]- 842.57052 297.4
[M+NH4]+ 861.61162 313.3
[M+K]+ 882.54096 311.7
[M+H-H2O]+ 826.57506 293.4
[M+HCOO]- 888.57600 304.0
[M+CH3COO]- 902.59165 305.4
[M+Na-2H]- 864.55247 281.6
[M]+ 843.57725 300.3
[M]- 843.57835 300.3
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.