CID 3080759

Triiodothyronine glucuronide

Structural Information

Molecular Formula
C21H20I3NO10
SMILES
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C21H20I3NO10/c22-9-6-8(33-17-10(23)3-7(4-11(17)24)5-12(25)19(29)30)1-2-13(9)34-21-16(28)14(26)15(27)18(35-21)20(31)32/h1-4,6,12,14-16,18,21,26-28H,5,25H2,(H,29,30)(H,31,32)/t12-,14-,15-,16+,18-,21+/m0/s1
InChIKey
YYFGGGCINNGOLE-ZDXOGFQLSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2-iodophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

3
Patents

826.8221 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.82938 251.3
[M+Na]+ 849.81132 237.9
[M+NH4]+ 844.85592 242.2
[M+K]+ 865.78526 242.9
[M-H]- 825.81482 237.8
[M+Na-2H]- 847.79677 226.5
[M]+ 826.82155 242.9
[M]- 826.82265 242.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe