CID 131821510

Pe-nme2(20:5(5z,8z,11z,14z,17z)/22:2(13z,16z))

Structural Information

Molecular Formula
C49H84NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C49H84NO8P/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/h8,10,13-16,19-22,27,29,33,35,47H,5-7,9,11-12,17-18,23-26,28,30-32,34,36-46H2,1-4H3,(H,53,54)/b10-8-,15-13-,16-14-,21-19-,22-20-,29-27-,35-33-
InChIKey
IUQHMQSUXCQJRD-PNLRSBOWSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

845.59344 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.60072 303.2
[M+Na]+ 868.58266 309.8
[M-H]- 844.58616 298.0
[M+NH4]+ 863.62726 314.4
[M+K]+ 884.55660 313.0
[M+H-H2O]+ 828.59070 294.8
[M+HCOO]- 890.59164 304.6
[M+CH3COO]- 904.60729 306.5
[M+Na-2H]- 866.56811 282.6
[M]+ 845.59289 302.0
[M]- 845.59399 302.0
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.