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]+ 238.10739 152.9
[M+Na]+ 260.08933 158.0
[M-H]- 236.09283 154.3
[M+NH4]+ 255.13393 168.9
[M+K]+ 276.06327 156.5
[M+H-H2O]+ 220.09737 146.7
[M+HCOO]- 282.09831 173.1
[M+CH3COO]- 296.11396 190.0
[M+Na-2H]- 258.07478 156.6
[M]+ 237.09956 152.7
[M]- 237.10066 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.