CID 5276845

Tyrosine, 3,5-diiodo-o-methyl-, butyl ester

Structural Information

Molecular Formula
C14H19I2NO3
SMILES
CCCCOC(=O)C(CC1=CC(=C(C(=C1)I)OC)I)N
InChI
InChI=1S/C14H19I2NO3/c1-3-4-5-20-14(18)12(17)8-9-6-10(15)13(19-2)11(16)7-9/h6-7,12H,3-5,8,17H2,1-2H3
InChIKey
DLTHCCGCIZVXOK-UHFFFAOYSA-N
Compound name
butyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.94543 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.95271 188.4
[M+Na]+ 525.93465 180.0
[M-H]- 501.93815 179.4
[M+NH4]+ 520.97925 193.5
[M+K]+ 541.90859 189.7
[M+H-H2O]+ 485.94269 175.4
[M+HCOO]- 547.94363 198.0
[M+CH3COO]- 561.95928 223.6
[M+Na-2H]- 523.92010 169.8
[M]+ 502.94488 186.0
[M]- 502.94598 186.0
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

No patent data available for this compound.