CID 5276844

Tyrosine, 3-chloro-o-methyl-, pentyl ester

Structural Information

Molecular Formula
C15H22ClNO3
SMILES
CCCCCOC(=O)C(CC1=CC(=C(C=C1)OC)Cl)N
InChI
InChI=1S/C15H22ClNO3/c1-3-4-5-8-20-15(18)13(17)10-11-6-7-14(19-2)12(16)9-11/h6-7,9,13H,3-5,8,10,17H2,1-2H3
InChIKey
KBOIWINQHOLKGA-UHFFFAOYSA-N
Compound name
pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.1288 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.13608 170.3
[M+Na]+ 322.11802 176.6
[M-H]- 298.12152 173.0
[M+NH4]+ 317.16262 186.2
[M+K]+ 338.09196 172.9
[M+H-H2O]+ 282.12606 164.3
[M+HCOO]- 344.12700 187.7
[M+CH3COO]- 358.14265 205.9
[M+Na-2H]- 320.10347 170.2
[M]+ 299.12825 175.8
[M]- 299.12935 175.8
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.