CID 52924828

Pe(22:4(7z,10z,13z,16z)/21:0)

Structural Information

Molecular Formula
C48H88NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C48H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49)57-48(51)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,28,30,46H,3-10,12,14-16,18,20-22,24,26-27,29,31-45,49H2,1-2H3,(H,52,53)/b13-11-,19-17-,25-23-,30-28-/t46-/m1/s1
InChIKey
METYWKAHKJPRRA-APHCBCBLSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

837.62476 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.63204 297.6
[M+Na]+ 860.61398 300.8
[M-H]- 836.61748 287.8
[M+NH4]+ 855.65858 302.8
[M+K]+ 876.58792 304.3
[M+H-H2O]+ 820.62202 286.9
[M+HCOO]- 882.62296 297.0
[M+CH3COO]- 896.63861 304.5
[M+Na-2H]- 858.59943 274.7
[M]+ 837.62421 294.3
[M]- 837.62531 294.3
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.