CID 53479886

Gpetn(22:2n6/20:3n9)

Structural Information

Molecular Formula
C47H84NO8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C47H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,26,28,32,34,45H,3-10,12,14-16,21-25,27,29-31,33,35-44,48H2,1-2H3,(H,51,52)/b13-11-,19-17-,20-18-,28-26-,34-32-/t45-/m1/s1
InChIKey
XYZUUYDEXIPOHA-JOYMOSNLSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

821.59344 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.60072 293.5
[M+Na]+ 844.58266 297.8
[M+NH4]+ 839.62726 298.1
[M+K]+ 860.55660 299.1
[M-H]- 820.58616 284.3
[M+Na-2H]- 842.56811 292.4
[M]+ 821.59289 292.8
[M]- 821.59399 292.8
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.