CID 152424

Levothyroxine phenolic glucuronide

Structural Information

Molecular Formula
C21H19I4NO10
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

compound 2d structure
4
Annotation Hits

6
References

19
Patents

952.7188 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.