CID 53479701

Gpetn(18:4n3/22:5n6)

Structural Information

Molecular Formula
C45H72NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26-29,32,34,43H,3-5,7,9-10,15-16,20,24-25,30-31,33,35-42,46H2,1-2H3,(H,49,50)/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t43-/m1/s1
InChIKey
IZQPIRCYCWWAIH-FCCVTKNJSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

785.4996 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.50688 279.9
[M+Na]+ 808.48882 286.7
[M-H]- 784.49232 275.5
[M+NH4]+ 803.53342 286.9
[M+K]+ 824.46276 286.6
[M+H-H2O]+ 768.49686 269.8
[M+HCOO]- 830.49780 284.7
[M+CH3COO]- 844.51345 290.8
[M+Na-2H]- 806.47427 260.6
[M]+ 785.49905 275.2
[M]- 785.50015 275.2
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.