CID 5276846

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

Structural Information

Molecular Formula
C15H21I2NO3
SMILES
CCCCCOC(=O)C(CC1=CC(=C(C(=C1)I)OC)I)N
InChI
InChI=1S/C15H21I2NO3/c1-3-4-5-6-21-15(19)13(18)9-10-7-11(16)14(20-2)12(17)8-10/h7-8,13H,3-6,9,18H2,1-2H3
InChIKey
LFSBCCKGQZQPHB-UHFFFAOYSA-N
Compound name
pentyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.96106 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.96834 193.0
[M+Na]+ 539.95028 184.3
[M-H]- 515.95378 183.8
[M+NH4]+ 534.99488 197.6
[M+K]+ 555.92422 193.8
[M+H-H2O]+ 499.95832 179.8
[M+HCOO]- 561.95926 202.4
[M+CH3COO]- 575.97491 225.9
[M+Na-2H]- 537.93573 173.9
[M]+ 516.96051 190.9
[M]- 516.96161 190.9
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

No patent data available for this compound.