CID 53479932

Gpetn(22:5n6/22:4n6)

Structural Information

Molecular Formula
C49H80NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C49H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,35,37,47H,3-10,15-16,21-22,27-28,33-34,36,38-46,50H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-/t47-/m1/s1
InChIKey
OIHZPCMNUQYHCI-MMFGRAFBSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

841.56213 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.56941 291.9
[M+Na]+ 864.55135 298.0
[M-H]- 840.55485 286.0
[M+NH4]+ 859.59595 298.9
[M+K]+ 880.52529 299.6
[M+H-H2O]+ 824.55939 281.4
[M+HCOO]- 886.56033 295.2
[M+CH3COO]- 900.57598 301.4
[M+Na-2H]- 862.53680 271.2
[M]+ 841.56158 287.8
[M]- 841.56268 287.8
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.