CID 131820584

Pe-nme(20:4(8z,11z,14z,17z)/22:2(13z,16z))

Structural Information

Molecular Formula
C48H84NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCNC
InChI
InChI=1S/C48H84NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h7,9,12-15,18-21,26,28,46,49H,4-6,8,10-11,16-17,22-25,27,29-45H2,1-3H3,(H,52,53)/b9-7-,14-12-,15-13-,20-18-,21-19-,28-26-
InChIKey
RKYFRMQHOFNKEI-JQQVHKIXSA-N
Compound name
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

833.59344 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.60072 299.4
[M+Na]+ 856.58266 303.9
[M-H]- 832.58616 291.7
[M+NH4]+ 851.62726 306.3
[M+K]+ 872.55660 306.8
[M+H-H2O]+ 816.59070 289.2
[M+HCOO]- 878.59164 301.1
[M+CH3COO]- 892.60729 302.6
[M+Na-2H]- 854.56811 277.3
[M]+ 833.59289 296.6
[M]- 833.59399 296.6
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.