CID 53479698

Chebi:194398

Structural Information

Molecular Formula
C43H72NO8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=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/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-22,24-25,27-28,30,41H,3-5,7,9-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-/m1/s1
InChIKey
MPTBTOHYOPUCIN-ARRZODRPSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

761.4996 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.50688 276.1
[M+Na]+ 784.48882 281.8
[M+NH4]+ 779.53342 280.9
[M+K]+ 800.46276 282.1
[M-H]- 760.49232 269.9
[M+Na-2H]- 782.47427 277.2
[M]+ 761.49905 276.3
[M]- 761.50015 276.3
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.