CID 122196

Triiodothyronine sulfate

Structural Information

Molecular Formula
C15H12I3NO7S
SMILES
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)OS(=O)(=O)O
InChI
InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1
InChIKey
XBQYQXVJBNDCGY-LBPRGKRZSA-N
Compound name
(2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

33
References

67
Patents

730.7469 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.75418 221.6
[M+Na]+ 753.73612 207.8
[M-H]- 729.73962 211.6
[M+NH4]+ 748.78072 217.9
[M+K]+ 769.71006 220.6
[M+H-H2O]+ 713.74416 207.3
[M+HCOO]- 775.74510 219.9
[M+CH3COO]- 789.76075 241.1
[M+Na-2H]- 751.72157 201.1
[M]+ 730.74635 216.9
[M]- 730.74745 216.9
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