CID 5276847

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

Structural Information

Molecular Formula
C16H23I2NO3
SMILES
CCCCCCOC(=O)C(CC1=CC(=C(C(=C1)I)OC)I)N
InChI
InChI=1S/C16H23I2NO3/c1-3-4-5-6-7-22-16(20)14(19)10-11-8-12(17)15(21-2)13(18)9-11/h8-9,14H,3-7,10,19H2,1-2H3
InChIKey
TTXXEYOGEMJHKV-UHFFFAOYSA-N
Compound name
hexyl 2-amino-3-(3,5-diiodo-4-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.97675 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.98403 197.6
[M+Na]+ 553.96597 188.5
[M-H]- 529.96947 188.2
[M+NH4]+ 549.01057 201.8
[M+K]+ 569.93991 197.9
[M+H-H2O]+ 513.97401 184.2
[M+HCOO]- 575.97495 206.6
[M+CH3COO]- 589.99060 228.2
[M+Na-2H]- 551.95142 178.0
[M]+ 530.97620 195.7
[M]- 530.97730 195.7
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

No patent data available for this compound.