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

32
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 159.8
[M+Na]+ 272.12571 163.5
[M-H]- 248.12921 161.2
[M+NH4]+ 267.17031 175.5
[M+K]+ 288.09965 161.3
[M+H-H2O]+ 232.13375 152.9
[M+HCOO]- 294.13469 180.3
[M+CH3COO]- 308.15034 195.0
[M+Na-2H]- 270.11116 161.3
[M]+ 249.13594 159.8
[M]- 249.13704 159.8
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