CID 5280559

N-caffeoylputrescine

Structural Information

Molecular Formula
C13H18N2O3
SMILES
C1=CC(=C(C=C1/C=C/C(=O)NCCCCN)O)O
InChI
InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+
InChIKey
KTZNZCYTXQYEHT-GQCTYLIASA-N
Compound name
(E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

250.13174 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.139016 158.3
[M+Na]+ 273.120958 163.5
[M-H]- 249.124464 158.5
[M+NH4]+ 268.165563 173.4
[M+K]+ 289.094898 159.4
[M+H-H2O]+ 233.129000 151.5
[M+HCOO]- 295.129941 179.9
[M+CH3COO]- 309.145591 194.3
[M+Na-2H]- 271.106406 160.2
[M]+ 250.13119142 156.2
[M]- 250.13228858 156.2
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