CID 171116402

N-arachidoyl-o-phosphocholineserine

Structural Information

Molecular Formula
C28H58N2O7P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)C(=O)O
InChI
InChI=1S/C28H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)29-26(28(32)33)25-37-38(34,35)36-24-23-30(2,3)4/h26H,5-25H2,1-4H3,(H2-,29,31,32,33,34,35)/p+1/t26-/m0/s1
InChIKey
AFCFFZWRCDDHQA-SANMLTNESA-O
Compound name
2-[[(2S)-2-carboxy-2-(icosanoylamino)ethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.3982 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.40548 243.8
[M+Na]+ 588.38742 248.0
[M-H]- 564.39092 242.9
[M+NH4]+ 583.43202 247.9
[M+K]+ 604.36136 244.5
[M+H-H2O]+ 548.39546 227.9
[M+HCOO]- 610.39640 250.0
[M+CH3COO]- 624.41205 252.4
[M+Na-2H]- 586.37287 227.0
[M]+ 565.39765 237.8
[M]- 565.39875 237.8
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.