CID 6435245

L-n-cinnamoyl-3-phenylalanine hydrate

Structural Information

Molecular Formula
C18H17NO3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C18H17NO3/c20-17(12-11-14-7-3-1-4-8-14)19-16(18(21)22)13-15-9-5-2-6-10-15/h1-12,16H,13H2,(H,19,20)(H,21,22)/b12-11+/t16-/m0/s1
InChIKey
YFHVCODMDZNZEA-PCUGXKRQSA-N
Compound name
(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

295.12085 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12813 170.7
[M+Na]+ 318.11007 181.6
[M+NH4]+ 313.15467 176.9
[M+K]+ 334.08401 175.4
[M-H]- 294.11357 173.5
[M+Na-2H]- 316.09552 177.7
[M]+ 295.12030 172.7
[M]- 295.12140 172.7
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