CID 452637

2-octadecanamidoethyl phosphocholine

Structural Information

Molecular Formula
C25H54N2O5P
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C25H53N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(28)26-21-23-31-33(29,30)32-24-22-27(2,3)4/h5-24H2,1-4H3,(H-,26,28,29,30)/p+1
InChIKey
YUPOCVFDWNKTCJ-UHFFFAOYSA-O
Compound name
2-[hydroxy-[2-(octadecanoylamino)ethoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

493.37704 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.38432 237.0
[M+Na]+ 516.36626 242.3
[M-H]- 492.36976 232.7
[M+NH4]+ 511.41086 238.6
[M+K]+ 532.34020 236.9
[M+H-H2O]+ 476.37430 221.1
[M+HCOO]- 538.37524 250.3
[M+CH3COO]- 552.39089 242.3
[M+Na-2H]- 514.35171 220.9
[M]+ 493.37649 231.6
[M]- 493.37759 231.6
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.