CID 90659349

Triiodothyroacetate ester glucuronide

Structural Information

Molecular Formula
C20H17I3O10
SMILES
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I)I)O
InChI
InChI=1S/C20H17I3O10/c21-9-6-8(1-2-12(9)24)31-17-10(22)3-7(4-11(17)23)5-13(25)32-20-16(28)14(26)15(27)18(33-20)19(29)30/h1-4,6,14-16,18,20,24,26-28H,5H2,(H,29,30)/t14-,15-,16+,18-,20+/m0/s1
InChIKey
FPEJNMNXCSITJO-KFYUBCHVSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

797.7956 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.80288 236.9
[M+Na]+ 820.78482 222.1
[M-H]- 796.78832 227.1
[M+NH4]+ 815.82942 229.7
[M+K]+ 836.75876 236.5
[M+H-H2O]+ 780.79286 221.8
[M+HCOO]- 842.79380 232.8
[M+CH3COO]- 856.80945 247.5
[M+Na-2H]- 818.77027 213.8
[M]+ 797.79505 230.4
[M]- 797.79615 230.4
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.