CID 5372945

N-p-trans-coumaroyltyramine

Structural Information

Molecular Formula
C17H17NO3
SMILES
C1=CC(=CC=C1CCNC(=O)/C=C/C2=CC=C(C=C2)O)O
InChI
InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+
InChIKey
RXGUTQNKCXHALN-BJMVGYQFSA-N
Compound name
(E)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

74
References

156
Patents

283.12085 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.128126 165.9
[M+Na]+ 306.110068 171.5
[M-H]- 282.113574 169.8
[M+NH4]+ 301.154673 179.8
[M+K]+ 322.084008 166.3
[M+H-H2O]+ 266.118110 158.2
[M+HCOO]- 328.119051 187.3
[M+CH3COO]- 342.134701 197.5
[M+Na-2H]- 304.095516 169.2
[M]+ 283.12030142 164.5
[M]- 283.12139858 164.5
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