CID 52924657

Pe(20:4(5z,8z,11z,14z)/21:0)

Structural Information

Molecular Formula
C46H84NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C46H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,44H,3-11,13,15-17,19,21-23,25,27-29,31,33-43,47H2,1-2H3,(H,50,51)/b14-12-,20-18-,26-24-,32-30-/t44-/m1/s1
InChIKey
ICKAWVOMHYMWSA-NVLVQBONSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

809.59344 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.60072 291.5
[M+Na]+ 832.58266 295.0
[M-H]- 808.58616 282.4
[M+NH4]+ 827.62726 296.7
[M+K]+ 848.55660 297.7
[M+H-H2O]+ 792.59070 280.9
[M+HCOO]- 854.59164 291.6
[M+CH3COO]- 868.60729 299.3
[M+Na-2H]- 830.56811 269.3
[M]+ 809.59289 287.9
[M]- 809.59399 287.9
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.