CID 131820746

Pe-nme(22:5(4z,7z,10z,13z,16z)/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C48H80NO8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC
InChI
InChI=1S/C48H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,23,25,27-30,33-36,46,49H,4-11,13,15-17,22,24,26,31-32,37-45H2,1-3H3,(H,52,53)/b14-12-,20-18-,21-19-,25-23-,29-27-,30-28-,35-33-,36-34-
InChIKey
MZVURSVTWKQZNT-JDDCIYFFSA-N
Compound name
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]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

829.56213 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.56941 296.2
[M+Na]+ 852.55135 301.9
[M-H]- 828.55485 290.2
[M+NH4]+ 847.59595 303.8
[M+K]+ 868.52529 303.8
[M+H-H2O]+ 812.55939 286.1
[M+HCOO]- 874.56033 299.6
[M+CH3COO]- 888.57598 300.3
[M+Na-2H]- 850.53680 275.1
[M]+ 829.56158 293.0
[M]- 829.56268 293.0
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.