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]+ 293.18596 173.8
[M+Na]+ 315.16790 175.7
[M-H]- 291.17140 175.8
[M+NH4]+ 310.21250 187.7
[M+K]+ 331.14184 174.8
[M+H-H2O]+ 275.17594 166.0
[M+HCOO]- 337.17688 193.5
[M+CH3COO]- 351.19253 209.3
[M+Na-2H]- 313.15335 171.5
[M]+ 292.17813 173.2
[M]- 292.17923 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