CID 16659826

N-caffeoyl serotonin

Structural Information

Molecular Formula
C19H18N2O4
SMILES
C1=CC(=C(C=C1/C=C/C(=O)NCCC2=CNC3=C2C=C(C=C3)O)O)O
InChI
InChI=1S/C19H18N2O4/c22-14-3-4-16-15(10-14)13(11-21-16)7-8-20-19(25)6-2-12-1-5-17(23)18(24)9-12/h1-6,9-11,21-24H,7-8H2,(H,20,25)/b6-2+
InChIKey
YXKFALZVRFVXFA-QHHAFSJGSA-N
Compound name
(E)-3-(3,4-dihydroxyphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

37
Patents

338.12665 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13393 177.9
[M+Na]+ 361.11587 185.3
[M-H]- 337.11937 179.9
[M+NH4]+ 356.16047 190.1
[M+K]+ 377.08981 178.3
[M+H-H2O]+ 321.12391 170.5
[M+HCOO]- 383.12485 196.4
[M+CH3COO]- 397.14050 204.0
[M+Na-2H]- 359.10132 179.8
[M]+ 338.12610 177.4
[M]- 338.12720 177.4
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