CID 71752794

3,5,3'-triiodothyronine acyl beta-d-glucuronide

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
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 248.4
[M+Na]+ 849.81132 232.5
[M-H]- 825.81482 238.4
[M+NH4]+ 844.85592 240.0
[M+K]+ 865.78526 247.2
[M+H-H2O]+ 809.81936 233.0
[M+HCOO]- 871.82030 243.6
[M+CH3COO]- 885.83595 253.0
[M+Na-2H]- 847.79677 223.6
[M]+ 826.82155 240.6
[M]- 826.82265 240.6
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.