CID 23874492

N-trans-p-coumaroyloctopamine

Structural Information

Molecular Formula
C17H17NO4
SMILES
C1=CC(=CC=C1/C=C/C(=O)NCC(C2=CC=C(C=C2)O)O)O
InChI
InChI=1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3+
InChIKey
VATOSFCFMOPAHX-XCVCLJGOSA-N
Compound name
(E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

34
Patents

299.11575 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 169.2
[M+Na]+ 322.10497 173.9
[M-H]- 298.10847 171.7
[M+NH4]+ 317.14957 181.5
[M+K]+ 338.07891 169.1
[M+H-H2O]+ 282.11301 161.6
[M+HCOO]- 344.11395 188.3
[M+CH3COO]- 358.12960 198.4
[M+Na-2H]- 320.09042 170.8
[M]+ 299.11520 166.7
[M]- 299.11630 166.7
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