CID 7009632

13030-09-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1305
Patents

237.10011 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.107386 153.8
[M+Na]+ 260.089328 158.2
[M-H]- 236.092834 155.0
[M+NH4]+ 255.133933 169.6
[M+K]+ 276.063268 156.8
[M+H-H2O]+ 220.097370 147.0
[M+HCOO]- 282.098311 174.5
[M+CH3COO]- 296.113961 190.6
[M+Na-2H]- 258.074776 155.4
[M]+ 237.09956142 153.5
[M]- 237.10065858 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