CID 146171371

(2s)-2-[(1-carboxyethyl)amino]-3-(4-hydroxyphenyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C12H15NO5
SMILES
CC(C(=O)O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C12H15NO5/c1-7(11(15)16)13-10(12(17)18)6-8-2-4-9(14)5-3-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)(H,17,18)/t7?,10-/m0/s1
InChIKey
PSDIFPFBXWPVJN-MHPPCMCBSA-N
Compound name
(2S)-2-(1-carboxyethylamino)-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

253.09502 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10230 156.5
[M+Na]+ 276.08424 163.5
[M+NH4]+ 271.12884 160.5
[M+K]+ 292.05818 162.1
[M-H]- 252.08774 154.4
[M+Na-2H]- 274.06969 158.0
[M]+ 253.09447 156.2
[M]- 253.09557 156.2
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

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