CID 20056837

Schembl7112240

Structural Information

Molecular Formula
C16H13I4NO4
SMILES
C[C@H](C(=O)O)NCC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I
InChI
InChI=1S/C16H13I4NO4/c1-7(16(23)24)21-6-8-2-12(19)15(13(20)3-8)25-9-4-10(17)14(22)11(18)5-9/h2-5,7,21-22H,6H2,1H3,(H,23,24)/t7-/m1/s1
InChIKey
MTUITYTZKIMFAE-SSDOTTSWSA-N
Compound name
(2R)-2-[[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

790.7023 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.709576 216.3
[M+Na]+ 813.691518 201.2
[M-H]- 789.695024 208.4
[M+NH4]+ 808.736123 212.3
[M+K]+ 829.665458 214.7
[M+H-H2O]+ 773.699560 203.7
[M+HCOO]- 835.700501 214.4
[M+CH3COO]- 849.716151 246.6
[M+Na-2H]- 811.676966 194.8
[M]+ 790.70175142 209.8
[M]- 790.70284858 209.8
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

patents stripe