CID 3036285

3,3'-diiodothyronine-4-sulfate

Structural Information

Molecular Formula
C15H13I2NO7S
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C=C2)OS(=O)(=O)O)I
InChI
InChI=1S/C15H13I2NO7S/c16-10-5-8(6-12(18)15(19)20)1-3-13(10)24-9-2-4-14(11(17)7-9)25-26(21,22)23/h1-5,7,12H,6,18H2,(H,19,20)(H,21,22,23)/t12-/m0/s1
InChIKey
NBAZIIRGURJZJA-LBPRGKRZSA-N
Compound name
(2S)-2-amino-3-[3-iodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

16
Patents

604.8502 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.85748 216.5
[M+Na]+ 627.83942 207.6
[M-H]- 603.84292 207.7
[M+NH4]+ 622.88402 216.3
[M+K]+ 643.81336 216.4
[M+H-H2O]+ 587.84746 202.2
[M+HCOO]- 649.84840 219.3
[M+CH3COO]- 663.86405 229.7
[M+Na-2H]- 625.82487 197.5
[M]+ 604.84965 213.7
[M]- 604.85075 213.7
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