PubChemLite - 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]+	651.79738	205.4
[M+Na]+	673.77932	194.4
[M+NH4]+	668.82392	199.1
[M+K]+	689.75326	198.6
[M-H]-	649.78282	192.4
[M+Na-2H]-	671.76477	185.1
[M]+	650.78955	197.7
[M]-	650.79065	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.79738

205.4

[M+Na]+

673.77932

194.4

[M+NH4]+

668.82392

199.1

[M+K]+

689.75326

198.6

[M-H]-

649.78282

192.4

[M+Na-2H]-

671.76477

185.1

[M]+

650.78955

197.7

[M]-

650.79065

197.7

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