CID 53479754

Gpetn(20:3n9/20:0)

Structural Information

Molecular Formula
C45H84NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,23,25,29,31,43H,3-16,18,20-22,24,26-28,30,32-42,46H2,1-2H3,(H,49,50)/b19-17-,25-23-,31-29-/t43-/m1/s1
InChIKey
RAKYHVMACSFCEI-QQEPQDJFSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

797.59344 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.60072 290.4
[M+Na]+ 820.58266 293.5
[M-H]- 796.58616 280.9
[M+NH4]+ 815.62726 295.3
[M+K]+ 836.55660 296.2
[M+H-H2O]+ 780.59070 279.9
[M+HCOO]- 842.59164 290.0
[M+CH3COO]- 856.60729 297.9
[M+Na-2H]- 818.56811 268.1
[M]+ 797.59289 286.9
[M]- 797.59399 286.9
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.