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
2
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 269.7
[M+Na]+ 696.51766 273.3
[M-H]- 672.52116 265.7
[M+NH4]+ 691.56226 273.2
[M+K]+ 712.49160 273.2
[M+H-H2O]+ 656.52570 252.7
[M+HCOO]- 718.52664 273.4
[M+CH3COO]- 732.54229 273.5
[M+Na-2H]- 694.50311 250.0
[M]+ 673.52789 263.1
[M]- 673.52899 263.1
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.