CID 22395834

Chembl347126

Structural Information

Molecular Formula
C14H18N2O4
SMILES
C1CC(NC1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)
InChIKey
OIDKVWTWGDWMHY-UHFFFAOYSA-N
Compound name
3-(4-hydroxyphenyl)-2-(pyrrolidine-2-carbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

278.12665 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.13393 164.9
[M+Na]+ 301.11587 171.1
[M+NH4]+ 296.16047 169.3
[M+K]+ 317.08981 170.4
[M-H]- 277.11937 164.2
[M+Na-2H]- 299.10132 166.9
[M]+ 278.12610 164.8
[M]- 278.12720 164.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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