CID 90659026

Triiodothyroacetate ether glucuronide

Structural Information

Molecular Formula
C20H17I3O10
SMILES
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O)I)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C20H17I3O10/c21-9-6-8(31-17-10(22)3-7(4-11(17)23)5-13(24)25)1-2-12(9)32-20-16(28)14(26)15(27)18(33-20)19(29)30/h1-4,6,14-16,18,20,26-28H,5H2,(H,24,25)(H,29,30)/t14-,15-,16+,18-,20+/m0/s1
InChIKey
VXVBZMWOWMHXTQ-KFYUBCHVSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2-iodophenoxy]-3,4,5-trihydroxyoxane-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 240.1
[M+Na]+ 820.78482 227.8
[M+NH4]+ 815.82942 231.6
[M+K]+ 836.75876 232.7
[M-H]- 796.78832 226.7
[M+Na-2H]- 818.77027 216.4
[M]+ 797.79505 232.0
[M]- 797.79615 232.0
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.