CID 6449723

127750-58-7

Structural Information

Molecular Formula
C16H21NO3
SMILES
CCCC[C@@H](C(=O)OC)NC(=O)/C=C/C1=CC=CC=C1
InChI
InChI=1S/C16H21NO3/c1-3-4-10-14(16(19)20-2)17-15(18)12-11-13-8-6-5-7-9-13/h5-9,11-12,14H,3-4,10H2,1-2H3,(H,17,18)/b12-11+/t14-/m0/s1
InChIKey
WQISKJZRURINCI-GETOMWPZSA-N
Compound name
methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.15213 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.159406 167.8
[M+Na]+ 298.141348 171.4
[M-H]- 274.144854 170.3
[M+NH4]+ 293.185953 183.2
[M+K]+ 314.115288 169.0
[M+H-H2O]+ 258.149390 160.3
[M+HCOO]- 320.150331 189.3
[M+CH3COO]- 334.165981 201.3
[M+Na-2H]- 296.126796 168.7
[M]+ 275.15158142 169.5
[M]- 275.15267858 169.5
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.