CID 131820582

Pe-nme(20:4(8z,11z,14z,17z)/22:0)

Structural Information

Molecular Formula
C48H88NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCNC
InChI
InChI=1S/C48H88NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21,26,28,46,49H,4-6,8,10-12,14,16-18,20,22-25,27,29-45H2,1-3H3,(H,52,53)/b9-7-,15-13-,21-19-,28-26-
InChIKey
JLEFKGATKSEIBG-WRHAJVAWSA-N
Compound name
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
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 303.0
[M+Na]+ 860.61398 306.3
[M-H]- 836.61748 293.7
[M+NH4]+ 855.65858 309.3
[M+K]+ 876.58792 310.2
[M+H-H2O]+ 820.62202 292.7
[M+HCOO]- 882.62296 303.0
[M+CH3COO]- 896.63861 304.9
[M+Na-2H]- 858.59943 280.0
[M]+ 837.62421 300.6
[M]- 837.62531 300.6
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.