CID 90657881

Tetraiodothyroacetate ester glucuronide

Structural Information

Molecular Formula
C20H16I4O10
SMILES
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C20H16I4O10/c21-8-4-7(5-9(22)13(8)26)32-17-10(23)1-6(2-11(17)24)3-12(25)33-20-16(29)14(27)15(28)18(34-20)19(30)31/h1-2,4-5,14-16,18,20,26-29H,3H2,(H,30,31)/t14-,15-,16+,18-,20+/m0/s1
InChIKey
XZMJVZBEXSKSSM-KFYUBCHVSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

923.6922 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.69948 244.1
[M+Na]+ 946.68142 228.1
[M-H]- 922.68492 236.2
[M+NH4]+ 941.72602 236.5
[M+K]+ 962.65536 242.6
[M+H-H2O]+ 906.68946 230.6
[M+HCOO]- 968.69040 237.8
[M+CH3COO]- 982.70605 253.0
[M+Na-2H]- 944.66687 219.9
[M]+ 923.69165 237.1
[M]- 923.69275 237.1
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.