CID 53479969

Gpetn(22:5n3/24:0)

Structural Information

Molecular Formula
C51H92NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C51H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,27,31,33,49H,3-5,7,9-11,13,15-17,19,21-24,26,28-30,32,34-48,52H2,1-2H3,(H,55,56)/b8-6-,14-12-,20-18-,27-25-,33-31-/t49-/m1/s1
InChIKey
RPZFNYORYKGEBA-AXLKVSROSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

877.65607 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.66335 306.3
[M+Na]+ 900.64529 310.3
[M+NH4]+ 895.68989 310.8
[M+K]+ 916.61923 312.3
[M-H]- 876.64879 295.9
[M+Na-2H]- 898.63074 304.0
[M]+ 877.65552 305.4
[M]- 877.65662 305.4
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.