CID 749024

(2s)-3-methyl-2-(2-phenoxyacetamido)butanoic acid

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)COC1=CC=CC=C1
InChI
InChI=1S/C13H17NO4/c1-9(2)12(13(16)17)14-11(15)8-18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m0/s1
InChIKey
CLSLDFKGBNDDJJ-LBPRGKRZSA-N
Compound name
(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

11
Patents

251.11575 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 157.7
[M+Na]+ 274.10497 165.7
[M+NH4]+ 269.14957 162.9
[M+K]+ 290.07891 162.7
[M-H]- 250.10847 157.2
[M+Na-2H]- 272.09042 160.9
[M]+ 251.11520 158.2
[M]- 251.11630 158.2
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

patents stripe