CID 5283561

Sphinganine-1-phosphocholine

Structural Information

Molecular Formula
C23H52N2O5P
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)N)O
InChI
InChI=1S/C23H51N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h22-23,26H,5-21,24H2,1-4H3/p+1/t22-,23+/m0/s1
InChIKey
GSEOJHIBPQRSNH-XZOQPEGZSA-O
Compound name
2-[[(2S,3R)-2-amino-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

467.3614 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.36868 224.5
[M+Na]+ 490.35062 228.9
[M-H]- 466.35412 220.8
[M+NH4]+ 485.39522 224.2
[M+K]+ 506.32456 223.4
[M+H-H2O]+ 450.35866 207.8
[M+HCOO]- 512.35960 233.1
[M+CH3COO]- 526.37525 235.7
[M+Na-2H]- 488.33607 208.9
[M]+ 467.36085 217.4
[M]- 467.36195 217.4
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.