CID 211243

25898-02-6

Structural Information

Molecular Formula
C11H13NO4
SMILES
C1=CC=C(C=C1)C(CCC(=O)O)(C(=O)N)O
InChI
InChI=1S/C11H13NO4/c12-10(15)11(16,7-6-9(13)14)8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H2,12,15)(H,13,14)
InChIKey
OGISRHPKMNAGLN-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-5-oxo-4-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.08446 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 148.5
[M+Na]+ 246.07368 153.4
[M-H]- 222.07718 148.6
[M+NH4]+ 241.11828 164.2
[M+K]+ 262.04762 151.3
[M+H-H2O]+ 206.08172 142.7
[M+HCOO]- 268.08266 167.4
[M+CH3COO]- 282.09831 185.2
[M+Na-2H]- 244.05913 152.2
[M]+ 223.08391 146.1
[M]- 223.08501 146.1
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.