PubChemLite - L-thyroxine (C15H11I4NO4)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N

InChI

InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1

InChIKey

XUIIKFGFIJCVMT-LBPRGKRZSA-N

Compound name

(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-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]+	777.69398	216.1
[M+Na]+	799.67592	201.1
[M-H]-	775.67942	208.1
[M+NH4]+	794.72052	212.2
[M+K]+	815.64986	214.6
[M+H-H2O]+	759.68396	203.5
[M+HCOO]-	821.68490	214.0
[M+CH3COO]-	835.70055	245.3
[M+Na-2H]-	797.66137	194.3
[M]+	776.68615	209.1
[M]-	776.68725	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.69398

216.1

[M+Na]+

799.67592

201.1

[M-H]-

775.67942

208.1

[M+NH4]+

794.72052

212.2

[M+K]+

815.64986

214.6

[M+H-H2O]+

759.68396

203.5

[M+HCOO]-

821.68490

214.0

[M+CH3COO]-

835.70055

245.3

[M+Na-2H]-

797.66137

194.3

[M]+

776.68615

209.1

[M]-

776.68725

209.1

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

L-thyroxine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe