Liothyronine (C15H12I3NO4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O

InChI

InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1

InChIKey

AUYYCJSJGJYCDS-LBPRGKRZSA-N

Compound name

(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	651.797376	205.4
[M+Na]+	673.779318	192.1
[M-H]-	649.782824	195.4
[M+NH4]+	668.823923	203.7
[M+K]+	689.753258	204.7
[M+H-H2O]+	633.787360	191.3
[M+HCOO]-	695.788301	207.4
[M+CH3COO]-	709.803951	235.6
[M+Na-2H]-	671.764766	185.1
[M]+	650.78955142	198.4
[M]-	650.79064858	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.797376

205.4

[M+Na]+

673.779318

192.1

[M-H]-

649.782824

195.4

[M+NH4]+

668.823923

203.7

[M+K]+

689.753258

204.7

[M+H-H2O]+

633.787360

191.3

[M+HCOO]-

695.788301

207.4

[M+CH3COO]-

709.803951

235.6

[M+Na-2H]-

671.764766

185.1

[M]+

650.78955142

198.4

[M]-

650.79064858

198.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Liothyronine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe