CID 171116406

N-lignoceroyl-o-phosphocholineserine

Structural Information

Molecular Formula
C32H66N2O7P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)C(=O)O
InChI
InChI=1S/C32H65N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)33-30(32(36)37)29-41-42(38,39)40-28-27-34(2,3)4/h30H,5-29H2,1-4H3,(H2-,33,35,36,37,38,39)/p+1/t30-/m0/s1
InChIKey
YUISBRCNGKGKOO-PMERELPUSA-O
Compound name
2-[[(2S)-2-carboxy-2-(tetracosanoylamino)ethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.46075 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.46803 257.5
[M+Na]+ 644.44997 260.8
[M-H]- 620.45347 255.0
[M+NH4]+ 639.49457 261.5
[M+K]+ 660.42391 259.0
[M+H-H2O]+ 604.45801 241.1
[M+HCOO]- 666.45895 262.0
[M+CH3COO]- 680.47460 263.6
[M+Na-2H]- 642.43542 238.9
[M]+ 621.46020 251.5
[M]- 621.46130 251.5
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.