CID 9994897

N-trans-caffeoyltyramine

Structural Information

Molecular Formula
C17H17NO4
SMILES
C1=CC(=CC=C1CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)O
InChI
InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+
InChIKey
VSHUQLRHTJOKTA-XBXARRHUSA-N
Compound name
(E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

240
Patents

299.11575 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 169.0
[M+Na]+ 322.10497 174.9
[M-H]- 298.10847 171.8
[M+NH4]+ 317.14957 181.7
[M+K]+ 338.07891 169.6
[M+H-H2O]+ 282.11301 161.5
[M+HCOO]- 344.11395 189.0
[M+CH3COO]- 358.12960 198.8
[M+Na-2H]- 320.09042 171.1
[M]+ 299.11520 167.5
[M]- 299.11630 167.5
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