CID 13890535

2-pentanamido-3-phenylpropanoic acid

Structural Information

Molecular Formula
C14H19NO3
SMILES
CCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)
InChIKey
YXQLJEQFZUMUPB-UHFFFAOYSA-N
Compound name
2-(pentanoylamino)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

249.13649 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14377 159.6
[M+Na]+ 272.12571 168.3
[M+NH4]+ 267.17031 165.5
[M+K]+ 288.09965 163.6
[M-H]- 248.12921 159.8
[M+Na-2H]- 270.11116 163.4
[M]+ 249.13594 160.5
[M]- 249.13704 160.5
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

patents stripe