CID 211244

22742-58-1

Structural Information

Molecular Formula
C12H15NO4
SMILES
COC(=O)CCC(C1=CC=CC=C1)(C(=O)N)O
InChI
InChI=1S/C12H15NO4/c1-17-10(14)7-8-12(16,11(13)15)9-5-3-2-4-6-9/h2-6,16H,7-8H2,1H3,(H2,13,15)
InChIKey
IUYDCAMRLJCBRH-UHFFFAOYSA-N
Compound name
methyl 5-amino-4-hydroxy-5-oxo-4-phenylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.10011 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.107386 152.9
[M+Na]+ 260.089328 158.0
[M-H]- 236.092834 154.3
[M+NH4]+ 255.133933 168.9
[M+K]+ 276.063268 156.5
[M+H-H2O]+ 220.097370 146.7
[M+HCOO]- 282.098311 173.1
[M+CH3COO]- 296.113961 190.0
[M+Na-2H]- 258.074776 156.6
[M]+ 237.09956142 152.7
[M]- 237.10065858 152.7
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.