CID 53479892

Pe(22:2(13z,16z)/24:1(15z))

Structural Information

Molecular Formula
C51H96NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C51H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,49H,3-11,13,15-16,21-48,52H2,1-2H3,(H,55,56)/b14-12-,19-17-,20-18-/t49-/m1/s1
InChIKey
SHCSJEWCYUBUBQ-DGQABRSQSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

881.6874 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.69468 308.6
[M+Na]+ 904.67662 310.6
[M-H]- 880.68012 296.8
[M+NH4]+ 899.72122 313.5
[M+K]+ 920.65056 315.9
[M+H-H2O]+ 864.68466 297.6
[M+HCOO]- 926.68560 306.0
[M+CH3COO]- 940.70125 313.2
[M+Na-2H]- 902.66207 284.1
[M]+ 881.68685 305.9
[M]- 881.68795 305.9
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.