CID 52931132

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

Structural Information

Molecular Formula
C37H74N2O6P
SMILES
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/C37H73N2O6P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h10,12,28,30,35-36,40H,6-9,11,13-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/p+1/b12-10-,30-28+/t35-,36+/m0/s1
InChIKey
PEJGMBUENJSLLH-RHAKMSQVSA-O
Compound name
2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(tetradecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

673.52844 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.53572 272.0
[M+Na]+ 696.51766 274.3
[M+NH4]+ 691.56226 241.4
[M+K]+ 712.49160 279.5
[M-H]- 672.52116 265.8
[M+Na-2H]- 694.50311 260.3
[M]+ 673.52789 271.8
[M]- 673.52899 271.8
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.