CID 53480007

Gpetn(24:0/22:4)

Structural Information

Molecular Formula
C51H94NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C51H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,28,32,34,49H,3-11,13,15-17,19,21-24,26-27,29-31,33,35-48,52H2,1-2H3,(H,55,56)/b14-12-,20-18-,28-25-,34-32-/t49-/m1/s1
InChIKey
UUXSDNYLSGUXQP-KFZUCYONSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

879.6717 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.67898 306.5
[M+Na]+ 902.66092 309.2
[M-H]- 878.66442 295.6
[M+NH4]+ 897.70552 311.8
[M+K]+ 918.63486 314.0
[M+H-H2O]+ 862.66896 295.6
[M+HCOO]- 924.66990 304.8
[M+CH3COO]- 938.68555 312.2
[M+Na-2H]- 900.64637 282.6
[M]+ 879.67115 303.7
[M]- 879.67225 303.7
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.