CID 6449731

Trans-n-cinnamoyl-d,l-leucine methyl ester

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]+ 276.15941 167.8
[M+Na]+ 298.14135 171.3
[M-H]- 274.14485 170.4
[M+NH4]+ 293.18595 183.2
[M+K]+ 314.11529 169.4
[M+H-H2O]+ 258.14939 160.6
[M+HCOO]- 320.15033 188.4
[M+CH3COO]- 334.16598 202.2
[M+Na-2H]- 296.12680 167.6
[M]+ 275.15158 168.9
[M]- 275.15268 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.