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
2
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 298.5
[M+Na]+ 834.65852 300.9
[M-H]- 810.66202 291.6
[M+NH4]+ 829.70312 302.2
[M+K]+ 850.63246 304.5
[M+H-H2O]+ 794.66656 280.6
[M+HCOO]- 856.66750 299.2
[M+CH3COO]- 870.68315 299.0
[M+Na-2H]- 832.64397 275.5
[M]+ 811.66875 292.3
[M]- 811.66985 292.3
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.