CID 16119668

Dihydro-n-caffeoyltyramine

Structural Information

Molecular Formula

C₁₇H₁₉NO₄

SMILES

C1=CC(=CC=C1CCNC(=O)CCC2=CC(=C(C=C2)O)O)O

InChI

InChI=1S/C17H19NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-3,5-7,11,19-21H,4,8-10H2,(H,18,22)

InChIKey

RIYORZPRGANLCW-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 26
Patents: 301.1314 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	302.138676	169.8
[M+Na]+	324.120618	175.3
[M-H]-	300.124124	172.5
[M+NH4]+	319.165223	182.4
[M+K]+	340.094558	170.6
[M+H-H2O]+	284.128660	162.1
[M+HCOO]-	346.129601	189.6
[M+CH3COO]-	360.145251	200.1
[M+Na-2H]-	322.106066	171.9
[M]+	301.13085142	169.1
[M]-	301.13194858	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe