CID 46891685

Sphingomyelin (milk, bovine)

Structural Information

Molecular Formula
C46H94N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/p+1/b39-37+/t44-,45+/m0/s1
InChIKey
SXZWBNWTCVLZJN-NMIJJABPSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

942
Patents

801.68494 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.69222 300.5
[M+Na]+ 824.67416 301.8
[M-H]- 800.67766 292.3
[M+NH4]+ 819.71876 303.5
[M+K]+ 840.64810 305.9
[M+H-H2O]+ 784.68220 282.5
[M+HCOO]- 846.68314 299.9
[M+CH3COO]- 860.69879 299.1
[M+Na-2H]- 822.65961 276.7
[M]+ 801.68439 294.6
[M]- 801.68549 294.6
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.