CID 10403282

N-caffeoyl o-methyltyramine

Structural Information

Molecular Formula
C18H19NO4
SMILES
COC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C18H19NO4/c1-23-15-6-2-13(3-7-15)10-11-19-18(22)9-5-14-4-8-16(20)17(21)12-14/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
InChIKey
JRKPLTBLTYEYJJ-WEVVVXLNSA-N
Compound name
(E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

313.1314 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13868 173.3
[M+Na]+ 336.12062 179.2
[M-H]- 312.12412 177.3
[M+NH4]+ 331.16522 186.1
[M+K]+ 352.09456 174.5
[M+H-H2O]+ 296.12866 165.3
[M+HCOO]- 358.12960 194.5
[M+CH3COO]- 372.14525 204.0
[M+Na-2H]- 334.10607 175.3
[M]+ 313.13085 174.0
[M]- 313.13195 174.0
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