PubChemLite - Thyroxine glucuronide (C21H19I4NO10)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I)I)C[C@@H](C(=O)O)N

InChI

InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21?/m0/s1

InChIKey

RGHRJBIKIYUHEV-SGPDEFQSSA-N

Compound name

(2S,3S,4S,5R)-6-[4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic 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]+	953.72608	252.2
[M+Na]+	975.70802	235.5
[M-H]-	951.71152	244.3
[M+NH4]+	970.75262	243.9
[M+K]+	991.68196	250.1
[M+H-H2O]+	935.71606	238.6
[M+HCOO]-	997.71700	245.4
[M+CH3COO]-	1011.7327	256.9
[M+Na-2H]-	973.69347	226.9
[M]+	952.71825	244.5
[M]-	952.71935	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

953.72608

252.2

[M+Na]+

975.70802

235.5

[M-H]-

951.71152

244.3

[M+NH4]+

970.75262

243.9

[M+K]+

991.68196

250.1

[M+H-H2O]+

935.71606

238.6

[M+HCOO]-

997.71700

245.4

[M+CH3COO]-

1011.7327

256.9

[M+Na-2H]-

973.69347

226.9

[M]+

952.71825

244.5

[M]-

952.71935

244.5

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

Thyroxine glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe