CID 52931216

Sm(d18:2/24:1)

Structural Information

Molecular Formula
C47H92N2O6P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C47H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h11,13,20-21,38,40,45-46,50H,6-10,12,14-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b13-11-,21-20-,40-38+/t45-,46+/m0/s1
InChIKey
TXFLWJQVQCDUDZ-BRUGZULGSA-O
Compound name
2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

811.6693 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.67658 301.2
[M+Na]+ 834.65852 302.0
[M+NH4]+ 829.70312 270.8
[M+K]+ 850.63246 306.5
[M-H]- 810.66202 255.9
[M+Na-2H]- 832.64397 286.5
[M]+ 811.66875 300.2
[M]- 811.66985 300.2
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.