CID 52925023

Pe(o-20:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C47H88NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,46H,3-10,12,14-16,18,20-22,25-27,29,31-45,48H2,1-2H3,(H,50,51)/b13-11-,19-17-,24-23-,30-28-/t46-/m1/s1
InChIKey
SGHUURAIAIGMKB-QIVKWKKTSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

809.6298 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.63708 293.7
[M+Na]+ 832.61902 296.4
[M-H]- 808.62252 281.3
[M+NH4]+ 827.66362 296.3
[M+K]+ 848.59296 299.7
[M+H-H2O]+ 792.62706 282.3
[M+HCOO]- 854.62800 295.1
[M+CH3COO]- 868.64365 301.0
[M+Na-2H]- 830.60447 270.4
[M]+ 809.62925 289.5
[M]- 809.63035 289.5
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.