Analyte Name

Calcobutrol Sodium Salt

CAS Number

2447549-29-1

Molecular Formula

C18 H31 N4 Na3 O9

Molecular Weight

516.429

Accurate Mass

516.178

SMILES

O=C(O[Na])CN1CCN(CC(O[Na])=O)CCN(CC(O[Na])=O)CCN([C@@H]([C@@H](CO)O)CO)CC1

InChI

InChI=1S/C18H34N4O9.3Na/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;;;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);;;/q;3*+1/p-3/t14-,15-;;;/m1.../s1

IUPAC

[2-[4,7-bis(2-oxo-2-sodiooxyethyl)-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]oxysodium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat