CID 6449722

N-cinnamoyl-d,l-valine methyl ester

Structural Information

Molecular Formula
C15H19NO3
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)/C=C/C1=CC=CC=C1
InChI
InChI=1S/C15H19NO3/c1-11(2)14(15(18)19-3)16-13(17)10-9-12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,16,17)/b10-9+/t14-/m0/s1
InChIKey
FPCRRVNOCVWNIW-HBWSCVEGSA-N
Compound name
methyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

261.1365 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.14378 163.1
[M+Na]+ 284.12572 167.0
[M-H]- 260.12922 166.0
[M+NH4]+ 279.17032 179.1
[M+K]+ 300.09966 165.4
[M+H-H2O]+ 244.13376 156.1
[M+HCOO]- 306.13470 184.0
[M+CH3COO]- 320.15035 199.2
[M+Na-2H]- 282.11117 163.4
[M]+ 261.13595 163.9
[M]- 261.13705 163.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe