Analyte Name

Calcium Levofolinate-13C5

Molecular Formula

13C5 C15 H23 N7 O7 . Ca

Molecular Weight

518.481

Accurate Mass

518.144

SMILES

[Ca+2].NC1=NC(=O)C2=C(NC[C@H](CNc3ccc(cc3)C(=O)N[13C@@H]([13CH2][13CH2][13C](=O)O)[13C](=O)O)N2C=O)N1

InChI

InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/t12-,13-;/m0./s1/i5+1,6+1,13+1,14+1,19+1;

IUPAC

calcium;(2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioic acid

Unlabelled CAS Number

80433-71-2

SIL Type

Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat