CID 52924842

Pe(22:6(4z,7z,10z,13z,16z,19z)/17:2(9z,12z))

Structural Information

Molecular Formula
C44H72NO8P
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C44H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25-26,30,32,42H,3-4,6,8-9,14-15,20,23-24,27-29,31,33-41,45H2,1-2H3,(H,48,49)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,26-25-,32-30-/t42-/m1/s1
InChIKey
KMGKDNLCCGZPOR-OQPZFKCISA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.4996 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.50688 278.3
[M+Na]+ 796.48882 284.7
[M-H]- 772.49232 273.4
[M+NH4]+ 791.53342 285.0
[M+K]+ 812.46276 284.6
[M+H-H2O]+ 756.49686 268.2
[M+HCOO]- 818.49780 282.6
[M+CH3COO]- 832.51345 289.3
[M+Na-2H]- 794.47427 258.9
[M]+ 773.49905 273.7
[M]- 773.50015 273.7
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.