CID 259325

56217-82-4

Structural Information

Molecular Formula
C15H22N2O3
SMILES
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N
InChI
InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKey
KFKWRHQBZQICHA-UHFFFAOYSA-N
Compound name
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1262
References

32598
Patents

278.16306 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.170336 169.1
[M+Na]+ 301.152278 170.9
[M-H]- 277.155784 169.9
[M+NH4]+ 296.196883 182.8
[M+K]+ 317.126218 169.5
[M+H-H2O]+ 261.160320 161.8
[M+HCOO]- 323.161261 187.6
[M+CH3COO]- 337.176911 204.6
[M+Na-2H]- 299.137726 166.9
[M]+ 278.16251142 166.4
[M]- 278.16360858 166.4
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.