CID 122337

1676-73-9

Structural Information

Molecular Formula
C12H15NO4
SMILES
C1=CC=C(C=C1)COC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m0/s1
InChIKey
BGGHCRNCRWQABU-JTQLQIEISA-N
Compound name
(2S)-2-amino-5-oxo-5-phenylmethoxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

140
References

2422
Patents

237.10011 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 153.8
[M+Na]+ 260.08933 158.2
[M-H]- 236.09283 155.0
[M+NH4]+ 255.13393 169.6
[M+K]+ 276.06327 156.8
[M+H-H2O]+ 220.09737 147.0
[M+HCOO]- 282.09831 174.5
[M+CH3COO]- 296.11396 190.6
[M+Na-2H]- 258.07478 155.4
[M]+ 237.09956 153.5
[M]- 237.10066 153.5
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