CID 5283604

C26dh sphingomyelin

Structural Information

Molecular Formula
C49H102N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C49H101N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h47-48,52H,6-46H2,1-5H3,(H-,50,53,54,55)/p+1/t47-,48+/m0/s1
InChIKey
JDLBFYGFHYCXMD-JYHRMSDVSA-O
Compound name
2-[[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

845.74756 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.75484 312.2
[M+Na]+ 868.73678 312.3
[M-H]- 844.74028 302.0
[M+NH4]+ 863.78138 314.8
[M+K]+ 884.71072 318.1
[M+H-H2O]+ 828.74482 293.9
[M+HCOO]- 890.74576 309.5
[M+CH3COO]- 904.76141 308.2
[M+Na-2H]- 866.72223 286.7
[M]+ 845.74701 306.7
[M]- 845.74811 306.7
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.