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]+ 267.133926 162.2
[M+Na]+ 289.115868 165.5
[M-H]- 265.119374 162.2
[M+NH4]+ 284.160473 175.9
[M+K]+ 305.089808 163.8
[M+H-H2O]+ 249.123910 155.3
[M+HCOO]- 311.124851 181.1
[M+CH3COO]- 325.140501 198.9
[M+Na-2H]- 287.101316 161.1
[M]+ 266.12610142 159.3
[M]- 266.12719858 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.