CID 115426583

(2s)-2-(3-amino-2,2-dimethylpropanamido)-3-(4-hydroxyphenyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C14H20N2O4
SMILES
CC(C)(CN)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C14H20N2O4/c1-14(2,8-15)13(20)16-11(12(18)19)7-9-3-5-10(17)6-4-9/h3-6,11,17H,7-8,15H2,1-2H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKey
NEONATKBZYSKPY-NSHDSACASA-N
Compound name
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1423 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.14958 165.4
[M+Na]+ 303.13152 168.9
[M-H]- 279.13502 165.4
[M+NH4]+ 298.17612 178.7
[M+K]+ 319.10546 167.0
[M+H-H2O]+ 263.13956 159.0
[M+HCOO]- 325.14050 183.3
[M+CH3COO]- 339.15615 201.3
[M+Na-2H]- 301.11697 166.1
[M]+ 280.14175 163.0
[M]- 280.14285 163.0
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

No patent data available for this compound.