CID 53480910

Pe(p-18:1(9z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C43H74NO7P
SMILES
CCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,35,38,42H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,38-35-/t42-/m1/s1
InChIKey
VGXSEFHXUNWPHA-NUKAGXKOSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

747.52026 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.52754 275.6
[M+Na]+ 770.50948 280.9
[M-H]- 746.51298 267.2
[M+NH4]+ 765.55408 279.2
[M+K]+ 786.48342 281.0
[M+H-H2O]+ 730.51752 264.7
[M+HCOO]- 792.51846 281.1
[M+CH3COO]- 806.53411 286.8
[M+Na-2H]- 768.49493 255.3
[M]+ 747.51971 270.3
[M]- 747.52081 270.3
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.