Calcium phosphorylcholine chloride(4826-71-5) IR2
Product NameCalcium phosphorylcholine chloride
CAS4826-71-5
Molecular FormulaC5H13NO4P.Ca.Cl
Molecular Weight257.67
InChIInChI=1S/C5H14NO4P.Ca.ClH/c1-6(2,3)4-5-10-11(7,8)9;;/h4-5H2,1-3H3,(H-,7,8,9);;1H/q;+2;/p-2
InChIKey ICVPTJCCKTXCDT-UHFFFAOYSA-L
SmilesC(COP([O-])([O-])=O)[N+](C)(C)C.[Ca+2].[Cl-]
400 MHz in D2O
-
1H NMR 399.65 MHz C5 H13 Ca Cl N O4 P 0.042 g : 0.5 ml D2O phosphocholine chloride calcium salt 
Assign. Shift(ppm)
A 4.183 B 3.608 C 3.229
Hz ppm Int.1679.08 4.202 22 1676.15 4.195 37 1673.34 4.188 38 1671.63 4.183 43 1669.19 4.177 40 1666.50 4.170 40 1663.70 4.163 23 1446.78 3.621 63 1444.21 3.614 42 1442.02 3.609 62 1439.94 3.604 42 1437.26 3.597 59 1290.77 3.230 1000
in D2O
KBr disc
nujol mull
4880 A,200 M,liquid
