CID 3131005

1396998-94-9

Structural Information

Molecular Formula
C16H24N2O3
SMILES
CC(C)CC(C(=O)OC)NC(=O)C(CC1=CC=CC=C1)N
InChI
InChI=1S/C16H24N2O3/c1-11(2)9-14(16(20)21-3)18-15(19)13(17)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19)
InChIKey
HGVNLOSOAISYIT-UHFFFAOYSA-N
Compound name
methyl 2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

292.17868 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.185956 173.8
[M+Na]+ 315.167898 175.7
[M-H]- 291.171404 175.8
[M+NH4]+ 310.212503 187.7
[M+K]+ 331.141838 174.8
[M+H-H2O]+ 275.175940 166.0
[M+HCOO]- 337.176881 193.5
[M+CH3COO]- 351.192531 209.3
[M+Na-2H]- 313.153346 171.5
[M]+ 292.17813142 173.2
[M]- 292.17922858 173.2
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