CID 6449731

127852-93-1

Structural Information

Molecular Formula
C16H21NO3
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)/C=C/C1=CC=CC=C1
InChI
InChI=1S/C16H21NO3/c1-12(2)11-14(16(19)20-3)17-15(18)10-9-13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3,(H,17,18)/b10-9+/t14-/m0/s1
InChIKey
OXFYLVKTVPTJPQ-HBWSCVEGSA-N
Compound name
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

275.15213 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 167.8
[M+Na]+ 298.141348 171.3
[M-H]- 274.144854 170.4
[M+NH4]+ 293.185953 183.2
[M+K]+ 314.115288 169.4
[M+H-H2O]+ 258.149390 160.6
[M+HCOO]- 320.150331 188.4
[M+CH3COO]- 334.165981 202.2
[M+Na-2H]- 296.126796 167.6
[M]+ 275.15158142 168.9
[M]- 275.15267858 168.9
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.