CID 53481365

N-tricosanoylsphinganine-1-phosphocholine

Structural Information

Molecular Formula
C46H96N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C46H95N2O6P/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/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/p+1/t44-,45+/m0/s1
InChIKey
CRPAVAKPGRALOU-YWPUXERESA-O
Compound name
2-[hydroxy-[(2S,3R)-3-hydroxy-2-(tricosanoylamino)octadecoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

803.7006 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.70788 303.2
[M+Na]+ 826.68982 303.8
[M-H]- 802.69332 294.1
[M+NH4]+ 821.73442 305.9
[M+K]+ 842.66376 308.4
[M+H-H2O]+ 786.69786 285.1
[M+HCOO]- 848.69880 301.7
[M+CH3COO]- 862.71445 300.5
[M+Na-2H]- 824.67527 278.8
[M]+ 803.70005 297.4
[M]- 803.70115 297.4
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.