CID 24096391

N-feruloyloctopamine

Structural Information

Molecular Formula
C18H19NO5
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)NCC(C2=CC=C(C=C2)O)O)O
InChI
InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+
InChIKey
VJSCHQMOTSXAKB-YCRREMRBSA-N
Compound name
(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

61
Patents

329.1263 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13358 177.9
[M+Na]+ 352.11552 188.2
[M+NH4]+ 347.16012 182.6
[M+K]+ 368.08946 183.5
[M-H]- 328.11902 179.3
[M+Na-2H]- 350.10097 182.5
[M]+ 329.12575 179.3
[M]- 329.12685 179.3
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