CID 52931216

N-(15z-tetracosenoyl)-4e,14z-sphingadienine-1-phosphocholine

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

7
Patents

811.6693 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.676576 298.5
[M+Na]+ 834.658518 300.9
[M-H]- 810.662024 291.6
[M+NH4]+ 829.703123 302.2
[M+K]+ 850.632458 304.5
[M+H-H2O]+ 794.666560 280.6
[M+HCOO]- 856.667501 299.2
[M+CH3COO]- 870.683151 299.0
[M+Na-2H]- 832.643966 275.5
[M]+ 811.66875142 292.3
[M]- 811.66984858 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.