CID 53480885

Pe(p-18:1(11z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C45H78NO7P
SMILES
CCCCCC/C=C\CCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,26,28,32,34,37,40,44H,3-10,12,15,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,16-14-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1
InChIKey
FTSKHGJWLNUZOB-RCWWZEBWSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

775.5516 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.55888 281.8
[M+Na]+ 798.54082 286.7
[M-H]- 774.54432 272.7
[M+NH4]+ 793.58542 285.4
[M+K]+ 814.51476 287.7
[M+H-H2O]+ 758.54886 270.7
[M+HCOO]- 820.54980 286.5
[M+CH3COO]- 834.56545 292.2
[M+Na-2H]- 796.52627 260.8
[M]+ 775.55105 276.7
[M]- 775.55215 276.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.