CID 3637075

2-(2-aminobutanamido)-3-(4-hydroxyphenyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CCC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N
InChI
InChI=1S/C13H18N2O4/c1-2-10(14)12(17)15-11(13(18)19)7-8-3-5-9(16)6-4-8/h3-6,10-11,16H,2,7,14H2,1H3,(H,15,17)(H,18,19)
InChIKey
MPDOETDMJHDGGV-UHFFFAOYSA-N
Compound name
2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.12665 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13393 162.2
[M+Na]+ 289.11587 165.5
[M-H]- 265.11937 162.2
[M+NH4]+ 284.16047 175.9
[M+K]+ 305.08981 163.8
[M+H-H2O]+ 249.12391 155.3
[M+HCOO]- 311.12485 181.1
[M+CH3COO]- 325.14050 198.9
[M+Na-2H]- 287.10132 161.1
[M]+ 266.12610 159.3
[M]- 266.12720 159.3
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.